1-Hexanol (CAS 111-27-3) is a chemical compound with the molecular formula C6H14O and a molar mass of 102.17 g/mol. Chemical data from PubChem (National Institutes of Health, USA).

Where to buy 1-Hexanol (CAS 111-27-3)?

1-Hexanol (CAS 111-27-3) is available at Eapearl Chemical: https://epchems.online/products/1-hexanol/. Current price and availability information can be found on the product page.

1-Hexanol

N-Hexyl /Hexyl alcohol

CAS 111-27-3 EC 203-852-3 C6H14O Alcohol CLP Warning

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REACH 2020/878

v1 · 21.09.2026

Specification

Product Name	1-Hexanol
Other Names	N-Hexyl /Hexyl alcohol
CAS No.	111-27-3
EINECS No.	203-852-3
MF	C6H14O
Molecular weight	102.17
Purity	99.0%
Appearance	Colorless liquid with fruity odor
Density	0.814 g/mL at 25 °C (lit.)
Melting point	-44.6 °C (lit.)
Boiling point	157°C (lit.)
Flashing point	63 °C (closed cup)/145°F

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

Warning

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

H302 Harmful if swallowed

Precautionary statements (2)

P264 Wash thoroughly after handling
P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

European Chemicals Agency. "hexan-1-ol, Index No. 603-059-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum170 kg

IBC Drum1000 kg

ISO tank (20ft)18-20m³

ISO tank (40ft)36-40m³

1-Hexanol, also known as n-hexanol, is a colorless, flammable liquid with a mild, fruity odor. Its molecular formula is C₆H₁₄O, and it is slightly miscible with water but highly soluble in ethanol, ether, chloroform and most organic solvents. With moderate volatility and excellent solvency, it is a versatile industrial solvent and chemical intermediate widely used in flavors, cosmetics and organic synthesis.
In the flavor and fragrance industry, 1-hexanol is a key ingredient that imparts fruity, floral and green notes to foods, beverages and perfumes, and also serves as a precursor to synthesize esters and other aroma compounds. As a high-boiling solvent, it is applied in coatings, inks and cleaning agents to dissolve resins, oils and waxes effectively, ensuring smooth film formation.

In chemical manufacturing, it is a critical raw material for producing plasticizers, surfactants and lubricant additives, enhancing polymer flexibility and durability. In cosmetics, it acts as a co-solvent and emollient to improve product spreadability.
Classified as a Class 3 flammable liquid, 1-hexanol must be stored in cool, well-ventilated areas away from heat and oxidizers, with proper protective equipment used during handling.

1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee

Product Description

n-Hexanol (1-Hexanol) is a high-purity aliphatic alcohol, appearing as a colorless, transparent liquid with a mild, characteristic fruity odor.

With the chemical formula C6H14O, it exhibits low water solubility and excellent compatibility with most organic solvents, including ethers, alcohols, and hydrocarbons.

Our product features stable chemical properties, low volatility, and high boiling point, with a purity of ≥99.0% and minimal impurities, suitable for industrial and specialty applications.

It is packaged in 200-liter sealed steel drums and 1000L IBC tanks, equipped with anti-corrosion and leak-proof designs to ensure safe storage and transportation, fully complying with international chemical logistics standards.

n-Hexanol serves as a crucial intermediate and solvent across multiple industries. Primarily, it is used in the synthesis of plasticizers, surfactants, and esters, which are vital for coatings, adhesives, and synthetic resin production.

In the fragrance and cosmetic industry, it acts as a fixative and blending agent to enhance aroma stability. Additionally, it functions as an extraction solvent in pharmaceuticals and a processing aid in the rubber and textile sectors.

Its unique molecular structure also makes it an effective defoamer and wetting agent in industrial processes, providing reliable performance for high-quality manufacturing and meeting the diverse needs of downstream applications.

1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee

Delivery&Payment method

1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee

Frequently asked

In what packaging is 1-Hexanol shipped?

Standard formats are Drum (170 kg), IBC Drum (1000 kg), ISO tank (20ft) (18-20m³), ISO tank (40ft) (36-40m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for 1-Hexanol?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.0%. Tighter specifications are confirmed against the production batch before shipment.

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🧬 3D Molecule Visualizer

Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.

📊 Physicochemical data — CAS 111-27-3MolGod_PROPHUB_MAIN

📊 Physicochemical properties

Quick Reference

Formula: —

MW: 102.17 g/mol

CAS: 111-27-3

Detailed Properties

A supplement to the „Physicochemical properties (database)” table below — repeated values are shown only once.

Property	Value	Unit	Conditions	Source
Refractive Index (n_D)	1.4178^[1]^[2]		20 °C, D-line	Yaws Handbook 2nd ed. (2014)

🔬 Advanced Properties

Chemical Identifiers

SMILES: CCCCCCO

Data sources: Yaws Handbook 2nd ed. (2014)

Last updated: unconfirmed

📚 Scientific references (Chicago Author-Date) (2 sources)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Refractive Index (nD)
Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Refractive Index (nD)

📐 Physical & Chemical Properties (DB) 23 fields MolGod Score: Primary

Property	Value	Unit	Conditions	Source
Melting point	-45 ^[1]^[2]^[3]	°C	1 atm	Yaws Handbook 2nd ed. (2014)
Boiling point	158 ^[1]	°C	760 mmHg	Yaws Handbook 2nd ed. (2014)
Water solubility	5.9 ^[1]	g/L	25°C	Yaws Handbook 2nd ed. (2014)
Density (ρ)	0.8136 ^[1]	g/cm³	20°C	Yaws Handbook 2nd ed. (2014)
Refractive index (n_D)	1.4178 ^[1]^[3]	—	20°C, sodium D	Yaws Handbook 2nd ed. (2014)
Viscosity (η)	4.578 ^[1]	cP	25°C	Yaws Handbook 2nd ed. (2014)
Vapor pressure	0.91 ^[1]	mmHg	25°C	Yaws Handbook 2nd ed. (2014)
Flash point	63	°C	closed cup	No primary source
Autoignition temperature	285	°C	in air	No primary source
pKa₁	15.3	—		No primary source
logP (octanol/water)	2.03	—		No primary source
logD (pH 7)	2.03 ^[1]	—	pH 7	Yaws Handbook 2nd ed. (2014)
Dielectric constant (ε)	13.3 ^[1]	—		Yaws Handbook 2nd ed. (2014)
Surface tension	25.81 ^[1]	mN/m		Yaws Handbook 2nd ed. (2014)
Specific heat (cp)	2.49 ^[1]	J/(g·K)		Yaws Handbook 2nd ed. (2014)
Thermal conductivity (k)	0.149 ^[1]	W/(m·K)		Yaws Handbook 2nd ed. (2014)
Dipole moment (μ)	1.55 ^[1]	D		Yaws Handbook 2nd ed. (2014)
ΔH vaporization	44.5 ^[1]	kJ/mol		Yaws Handbook 2nd ed. (2014)
ΔH fusion	14.7 ^[1]	kJ/mol	at mp	Yaws Handbook 2nd ed. (2014)
Critical temperature (Tc)	337.9 ^[1]	°C	critical point	Yaws Handbook 2nd ed. (2014)
Critical pressure (Pc)	34 ^[1]	bar	critical point	Yaws Handbook 2nd ed. (2014)
Acentric factor (ω)	0.556 ^[1]	—	Pitzer	Yaws Handbook 2nd ed. (2014)
Ethanol solubility	miscible ^[1]	—	qualitative description (no numerical value)	Yaws Handbook 2nd ed. (2014)

📚 Scientific references (Chicago Author-Date) (3 sources)

Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Melting point · Boiling point · Water solubility · Density (ρ) · Refractive index (n_D) · Viscosity (η) · Vapor pressure · logD (pH 7) · Dielectric constant (ε) · Surface tension · Specific heat (cp) · Thermal conductivity (k) · Dipole moment (μ) · ΔH vaporization · ΔH fusion · Critical temperature (Tc) · Critical pressure (Pc) · Acentric factor (ω) · Ethanol solubility
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Melting point
PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Melting point · Refractive index (n_D)

Physicochemical values are derived from the independent, peer-reviewed sources listed above.

Chemical Overview: 1-HexanolMolGod_OVERVIEW_1

Molecular formula	C₆H₁₄O^[1]
Molecular weight	102.17 g/mol^[1]
Melting point	-45 °C^[1]^[2]^[3]
Boiling point	158 °C (760 mmHg)^[3]
Density	0.8136 g/cm³^[3]
LogP (lipophilicity)	2.03^[1]
pKa	15.3
IUPAC name	hexan-1-ol^[1]
SMILES	`CCCCCCO`^[1]
InChIKey	`ZSIAUFGUXNUGDI-UHFFFAOYSA-N`^[1]

Synonyms: 1-Hexanol · Hexyl alcohol · Hexan-1-ol · 111-27-3 · n-Hexanol

Data sources: PubChem (NLM/NIH), Yaws Handbook 2nd ed. (2014)
Last updated: 2026-09-21

📚 Scientific references (Chicago Author-Date) (3 sources)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecular formula · Molecular weight · Melting point · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey
NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Melting point
Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Melting point · Boiling point · Density

SCIENTIFIC RESEARCH

[1]PubMed2024

Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.

Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food

[2]Europe PMC2023

Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).

et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772

[3]Europe PMC2019

Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.

et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pnt

[4]Europe PMC2017

First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and…

et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution ass

[5]CrossRef2017

Refractive index of hexan-1-ol

Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251

[6]Europe PMC2015

Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.

(2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://do

[7]Europe PMC2015

Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.

et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242

[8]Europe PMC2011

Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.

et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activatio

📚 Scientific references (Chicago Author-Date) 17 refs · 3 baz

MOLECULE Per-CAS bibliography (live from 13+ databases)

Sources: db:pubmed (1) · db:Europe PMC (9) · db:crossref (7)

db:pubmed Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food chemistry. https://doi.org/10.1016/j.foodchem.2024.139193 →
db:Europe PMC et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772 →
db:Europe PMC et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pntd.0007235 →
db:Europe PMC et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.". https://doi.org/10.1016/j.foodchem.2017.05.116 →
db:crossref Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251 →
db:Europe PMC (2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://doi.org/10.1111/cbdd.12438 →
db:Europe PMC et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242 →
db:Europe PMC et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.". https://doi.org/10.1093/jxb/erq376 →
db:Europe PMC et al.. (2011). "Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.". https://doi.org/10.1016/j.parint.2011.04.001 →
db:Europe PMC (2008). "A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.". https://doi.org/10.1107/s1600536808030134 →
db:crossref Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144 →
db:Europe PMC (2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
db:crossref Matthias Bender, Heintz Aandreas. (1989). "Excess enthalpies of binary mixtures of methyl acetate with methanol, butan-1-ol, hexan-1-ol, and decan-1-ol". Thermochimica Acta. https://doi.org/10.1016/0040-6031(89)85351-1 →
db:crossref M.K. Kumaran, George C. Benson. (1983). "Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(83)90115-5 →
db:crossref R. E. Day, G. D. Parfitt, J. Peacock. (1971). "Vapour adsorption on rutile pretreated with water, ethanol, hexan-1-ol and hexan-1 : 6-diol". Discussions of the Faraday Society. https://doi.org/10.1039/df9715200215 →
db:crossref (0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001 →
db:crossref (0). "Thermophysical and Spectroscopic Investigation of Binary Mixtures of Cumene with Pentan-1-ol and Hexan-1-ol at Temperatures from 298.15 to 323.15 K". https://doi.org/10.1021/acs.jced.6c00049.s001 →

Regulatory status of the substance

This substance is subject to regulatory requirements: hazardous waste management (BDO register). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.

🧮 Stoichiometry CalculatorMolGod_STOICH_1

🧪 Chemical DataMolGod_CHEMDATA_1

CAS Number: 111-27-3
Molecular formula: C6H14O
Molar mass: 102.17 g/mol
IUPAC name (EN): hexan-1-ol
SMILES: CCCCCCO
InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N

📚 Scientific literature (13 articles)MolGod_LITSCI_1

🔓

Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation. 58 citations

et al. · (2011)

DOI ↗PubMed ↗PDF ↗

🔒

Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol. 5 citations

(2015)

DOI ↗PubMed ↗

🔒

First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay. 21 citations

et al. · (2017)

DOI ↗PubMed ↗

🔓

Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex. 9 citations

et al. · (2019)

DOI ↗PubMed ↗PDF ↗

🔒

Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol. 15 citations

et al. · (2011)

DOI ↗PubMed ↗

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📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2

Temp. wrzenia: 156.9
Temp. topnienia: -48.2
Density: 0.82

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 External identifiersMolGod_EXTID_1

13 of 16 ID systems81%

Database	Identifier	Actions
CAS Registry Number	111-27-3	Open →
PubChem CID	8103^[1]	Open →
InChIKey	ZSIAUFGUXNUGDI-UHFFFAOYSA-N^[1]	Open →
InChI	InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3^[1]
SMILES	CCCCCCO^[1]
EC Number	203-852-3^[2]	Open →
ChEMBL	CHEMBL14085^[3]	Open →
HMDB	HMDB0012971	Open →
ChemSpider	7812^[4]	Open →
MeSH UID (NLM)	C036260	Open →
UNII (FDA)	6CP2QER8GS	Open →
NSC Number (NCI)	9254	Open →
WikiData QID	Q76933	Open →

Sources: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Scientific references (Chicago Author-Date) (4 sources)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider

Dalsza literatura

Publications thematically related to this CAS. They are not the source of any value given on this card.

Extended Bibliography (3)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Isobaric VaporLiquid Equilibrium of Ethyl Acetate + 1-Hexanol, Methanol + 1-Hexanol, and n-Heptane + Cyclohexanol Binary System at 101.3 kPa.". https://doi.org/10.1021/acs.jced.3c00245.s001. link [accessed: 2026-09-23] CC0 (metadata)

📡 Spectroscopy — CAS 111-27-3MolGod_SPECHUB_MAIN

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Spectra are fetched on demand from 9 sources. Each spectrum is stored in our database — the next time it is opened there are zero requests to the external API. Download JCAMP-DX / CSV / PNG for every spectrum without searching.

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📚 NIST Standard Reference Database 1A

UV-Vis UV/Visible Absorption — NIST WebBook

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📚 NIST Chemistry WebBook, SRD 69

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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g

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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777

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❓ Frequently asked questions (8)MolGod_FAQ_1

What is 1-Hexanol?

1-Hexanol (CAS 111-27-3) is a chemical compound with the molecular formula C6H14O and a molecular weight of 102.17 g/mol. The chemical data comes from PubChem (National Institutes of Health, USA).

Helpful?

What is the CAS number of 1-Hexanol?

The CAS number for 1-Hexanol is 111-27-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

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What is the chemical formula of 1-Hexanol?

The molecular formula of 1-Hexanol is C6H14O. Its molecular weight is 102.17 g/mol.

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What is the melting point of 1-Hexanol?

The melting point of 1-Hexanol is -47.0231.

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What is the boiling point of 1-Hexanol?

The boiling point of 1-Hexanol is 156.9327.

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What is the density of 1-Hexanol?

The density of 1-Hexanol is 0.8355.

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Is 1-Hexanol hazardous?

1-Hexanol carries the GHS classification: Array, Array, Array, Warning, https://pubchem.ncbi.nlm.nih.gov/compound/8103#section=Safety-and-Hazards. Read the safety data sheet before use and follow the handling precautions it states.

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How should 1-Hexanol be stored?

1-Hexanol should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.

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Download structure filesMolGod_STRDL_1

Molecular structure files from the PubChem database (NIH). Compatible with Avogadro, PyMOL, Jmol, and ChemDraw.

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 More formats (PubChem)

Source: PubChem, National Library of Medicine (NIH). CID: 8103

🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

Enter the 1-Hexanol concentration in any unit — the rest will be calculated automatically.

MW: 102.17 g/mol · IUPAC Gold Book ↗

⚗️ Conversion formulas + citations (per formula)

Conversion	Formula	Accuracy	Source
% (w/v) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1	±0.2%	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarity	c (mol/L) = (g/L) / MW	±0.1% (depends on MW precision)	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)

📚 Bibliography (8 authoritative sources)

Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
→ Primary SI standard for US scientific usage
Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
→ Canonical IUPAC guide for chemistry quantities/units
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
→ International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
→ General rules for physical quantities and units
ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
→ Concentration / molality / amount-of-substance conventions
Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
→ Avogadro, gas constant, molar volume (2019 SI revision)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
→ Definitions of mass fraction, molality, normality, ppm, activity
Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
→ Historical predecessor of IUPAC Green Book

Similar molecular structuresMolGod_SIMSTR_1

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🧪 Solution Preparation Wizard WIZARD MolGod_PREP_1

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Calculations per: IUPAC Gold Book ↗, Merck ↗

Computational chemistryMolGod_COMPCHEM_1

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🛡️ Safety — CAS 111-27-3MolGod_SAFEHUB_MAIN

Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.

GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).

⚠ Warning

GHS07 Irritant / harmful

🚨 Hazard statements (H)

H302 — Harmful if swallowed

🛡 Precautionary statements (P)

P264 — Wash thoroughly after handling
P210 — Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking

✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 603-059-00-6.

Reference (Chicago): European Chemicals Agency. "hexan-1-ol, Index No. 603-059-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.

☢️ Toxicological data (IARC + EPA CTX)

🧬 IARC Carcinogen Classification

IARC classification:

No individual IARC entry for this CAS No separate IARC monograph in the checked lists — this is NOT confirmation of a lack of carcinogenicity. Check the CLP/GHS classification (CMR / GHS section).

🌍 Ecotoxicology & environmental fate (SDS sec. 8/12)

LC₅₀ (fish):	`97.7 mg/L (Pimephales promelas, 96 h)`
EC₅₀ (Daphnia):	`201 mg/L (Daphnia magna, 24 h)`

Source: U.S. EPA ECOTOX Knowledgebase — https://cfpub.epa.gov/ecotox/

🔬 Occupational exposure limits (PubChem × NIOSH/OSHA)

⚠️ Harmonized CLP classification (ECHA Annex VI)

H302

ℹ️ Supplier GHS notifications (self-classification — non-binding)

The codes below are additional supplier self-classifications (self-classification, ECHA C&L / PubChem notifications) — supplementary to the binding harmonized Annex VI classification above; they may be redundant.

Highest reported warning signal: Warning (per notifier submissions, non-binding)

H226 H302 H312 H315 H319

📚 Sources: IARC Monographs (WHO) · PubChem Compound (CID 8103)
Last verified: unconfirmed

📚 Sources · Bibliography (Chicago Notes-Bibliography)

Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food chemistry. https://doi.org/10.1016/j.foodchem.2024.139193 [DOI]
et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772 [DOI]
et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pntd.0007235 [DOI]
et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.". https://doi.org/10.1016/j.foodchem.2017.05.116 [DOI]
Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251 [DOI]
(2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://doi.org/10.1111/cbdd.12438 [DOI]
et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242 [DOI]
et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.". https://doi.org/10.1093/jxb/erq376 [DOI]
et al.. (2011). "Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.". https://doi.org/10.1016/j.parint.2011.04.001 [DOI]
(2008). "A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.". https://doi.org/10.1107/s1600536808030134 [DOI]
Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144 [DOI]
(2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
Matthias Bender, Heintz Aandreas. (1989). "Excess enthalpies of binary mixtures of methyl acetate with methanol, butan-1-ol, hexan-1-ol, and decan-1-ol". Thermochimica Acta. https://doi.org/10.1016/0040-6031(89)85351-1 [DOI]
M.K. Kumaran, George C. Benson. (1983). "Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(83)90115-5 [DOI]
R. E. Day, G. D. Parfitt, J. Peacock. (1971). "Vapour adsorption on rutile pretreated with water, ethanol, hexan-1-ol and hexan-1 : 6-diol". Discussions of the Faraday Society. https://doi.org/10.1039/df9715200215 [DOI]

♻️ Chemical waste disposal Irritant

📋 EWC code (European Waste Catalogue):
16 05 06* Laboratory and analytical chemicals (reagents) containing hazardous substances

A code with an asterisk (*) = hazardous waste requiring BDO registration + a transport protocol (Waste Transfer Card).

🌍 Environmental hazard: NO

💧 Risk of water contamination: YES

🌱 Risk of soil contamination: NO

🚫 NOT down the drain: YES

⚠️ Large spill — HAZMAT response: NO

📚 Scientific references (Chicago Author-Date)

European Commission. 2014. Commission Decision 2014/955/EU on the list of waste pursuant to Directive 2008/98/EC. Official Journal of the European Union. Decyzja 2014/955/UE. [link ↗] — European List of Waste (LoW) — 6-digit EWC codes + asterisk for hazardous
Ministerstwo Klimatu i Środowiska Rzeczypospolitej Polskiej. 2020. Rozporządzenie Ministra Klimatu z dnia 2 stycznia 2020 r. w sprawie katalogu odpadów. Dziennik Ustaw RP 2020 poz. 10. [link ↗] — Polish waste catalogue — implementation of Decision 2014/955/EU
Główny Inspektorat Ochrony Środowiska (GIOŚ). 2024. Baza Danych O Odpadach (BDO) — System rejestracji firm utylizacyjnych. Ministerstwo Klimatu i Środowiska. [link ↗] — Central register of the Polish Waste Database (BDO) — full list of companies authorised for waste management
Poland — Sejm of the Republic of Poland. 2012. Act of 14 December 2012 on waste. Journal of Laws (Dz.U.) 2013 item 21 (as amended). [link ↗] — National act — defines the waste producer's obligations + registration in the Polish Waste Database (BDO)
Furr, A. Keith, ed.. 2000. CRC Handbook of Laboratory Safety. CRC Press. — Laboratory waste classification + segregation procedures (Waste Management chapter); EN 374:2013 glove standards for personnel handling hazardous waste.
Pohanish, Richard P.. 2017. Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens. Elsevier. — Per-CAS waste classification + incompatibilities — input for EWC mapping.
Lewis, Richard J.. 2012. Sax's Dangerous Properties of Industrial Materials. Wiley. — Reactivity + storage compatibility of waste (oxidisers vs flammables — separate streams).
NIOSH. 2024. Pocket Guide to Chemical Hazards. U.S. Department of Health and Human Services. [link ↗] — PEL/REL/IDLH per CAS — basis for the PPE required during waste transport (KPO — Waste Transfer Card).
OSHA. 2024. Occupational Chemical Database — Hazardous Waste Operations (HAZWOPER). Occupational Safety and Health Administration. [link ↗] — 29 CFR 1910.120 — training + PPE for handling hazardous waste.
European Parliament and Council. 2008. Directive 2008/98/EC on waste (Waste Framework Directive). Official Journal of the European Union L 312/3. [link ↗] — Waste management hierarchy (prevention → recovery → disposal); defines "hazardous waste".
European Parliament and Council. 2009. Regulation (EC) No 1272/2008 (CLP) on classification, labelling and packaging of substances and mixtures. Official Journal of the European Union L 353. [link ↗] — CLP H-statement classification → mapping to EWC * (asterisk = hazardous).
United Nations Economic Commission for Europe (UNECE). 2023. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR 2025). UNECE. [link ↗] — ADR — requirements for transporting hazardous waste (KPO — Waste Transfer Card + UN number + classes 1–9).
IPCS INCHEM. 2024. International Programme on Chemical Safety — Waste Management Guidelines. WHO/UNEP/ILO. [link ↗] — International guidelines for neutralisation + disposal per CAS.
European Parliament and Council. 2006. Regulation (EC) No 1013/2006 on Shipments of Waste. Official Journal of the European Union L 190: 1–98. [link ↗] — Cross-border transfer of hazardous waste — notification + consent requirements before export

📋 Regulatory compliance checklist Irritant 1 required 7 items

ℹ️ Regulatory obligations checklist for CAS 111-27-3. Status based on: ADR 2025 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis).

✅ SDS (Safety Data Sheet) available fulfilled

How to comply: Requirement: current SDS compliant with Reg. 1907/2006 (REACH) Annex II, 16-section format.

Legal basis: Regulation (EC) 1907/2006 (REACH) Art. 31 + Annex II
📎 Source / form ↗
▣ Compliant CLP label (pictograms + signal word + H/P) required

How to comply: The label must include: GHS pictograms, the signal word (Danger/Warning), hazard (H) and precautionary (P) statements, and manufacturer details. Required since 2010 (substances) and 2015 (mixtures). For this substance a HARMONISED CLASSIFICATION applies (CLP Annex VI) — see below; it takes precedence over self-classification.

Legal basis: Regulation (EC) 1272/2008 (CLP) Art. 17-33 + Annex VI (harmonised classification)

Harmonised classification (CLP Annex VI): Acute Tox. 4 * — H302 · Index 603-059-00-6
📎 Source / form ↗
❓ ADR transport (international agreement) to be verified

How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2025 (Table A) and in section 14 of the safety data sheet (SDS).

Legal basis: European Agreement ADR 2025 + Act of 19 August 2011 on the transport of dangerous goods
📎 Source / form ↗
🔵 REACH registration (>1 t/year EU import) conditional

How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list.

Legal basis: Regulation (EC) 1907/2006 (REACH) Art. 5-22
📎 Source / form ↗
❓ SVHC notification (Substances of Very High Concern) to be verified

How to comply: SVHC status not verified against the available dataset — check the current ECHA candidate list; do not assume the absence of an entry.

Legal basis: REACH Art. 7(2) + 33 — SVHC notification + communication
📎 Source / form ↗
❓ REACH Annex XIV (authorisation list) to be verified

How to comply: Not verified against the ECHA Authorisation List — check REACH Annex XIV.

Legal basis: Regulation (EC) 1907/2006 (REACH) Annex XIV — authorisation
📎 Source / form ↗
⚪ REACH Annex XVII (use/marketing restrictions) not applicable

How to comply: Zweryfikowano wobec klasyfikacji zharmonizowanej (CLP Załącznik VI): substancja NIE ma klasyfikacji CMR kat. 1A/1B, więc NIE podlega ogólnemu zakazowi sprzedaży ogółowi społeczeństwa z poz. 28–30 Załącznika XVII. UWAGA: szczegółowe (nie-CMR) pozycje Załącznika XVII nie są objęte zbiorem MOL-GOD (zbiór niepełny) — przy wątpliwości sprawdź skonsolidowany Załącznik XVII na stronach ECHA.

Legal basis: Regulation (EC) 1907/2006 (REACH) Annex XVII — restrictions on manufacture/placing on the market/use
📎 Source / form ↗

📚 Scientific references (Chicago Author-Date)

European Parliament and Council. 2008. Regulation (EC) No 1272/2008 on classification, labelling and packaging of substances and mixtures (CLP). Official Journal of the European Union L 353/1. CLP Regulation 1272/2008. [link ↗] — Classification, labelling and packaging of substances + mixtures (GHS implementation in the EU)
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — registration, evaluation and authorisation of chemicals; SVHC; SDS Annex II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. [link ↗] — NDS and NDSCh for ~600 chemical substances — current Polish occupational exposure limits
United Nations Economic Commission for Europe (UNECE). 2025. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2025 Edition. United Nations, Geneva. ADR 2025. [link ↗] — International agreement on the road transport of dangerous goods — UN numbers, classes, packaging

📚 Consolidated scientific references — Chicago Author-Date 10 sources

References collected from all Safety Hub tabs. CAS: 111-27-3 · PubChem ↗

Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Regulations
United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.

📈 Analytical statistics (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).

Measurement results:

Separator: comma, space, tab, new line. Minimum 3 measurements.

📐 Statistical formulas

x̄ = Σxᵢ / n — arithmetic mean
s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
s = √s² — standard deviation
RSD% = (s / x̄) × 100% — relative standard deviation
CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
G = |xᵢ - x̄| / s — Grubbs' test
Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Source: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Buffer Recipe Calculator UNIQUE

Choose a buffer from the list of 20 popular systems → enter the target pH → get an exact recipe with the masses to weigh out.

Step 1: Choose a buffer system

📜 Recipe history (last 10)

Pharmacological Status

Prekliniczny

Phase I

Phase II

Phase III

Approved

Preclinical — no human study data.

ChEMBL CHEMBL14085 ↗

Extended Bibliography (3)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Isobaric VaporLiquid Equilibrium of Ethyl Acetate + 1-Hexanol, Methanol + 1-Hexanol, and n-Heptane + Cyclohexanol Binary System at 101.3 kPa.". https://doi.org/10.1021/acs.jced.3c00245.s001. link [accessed: 2026-09-23] CC0 (metadata)

🚚 Transport classification (ADR / IATA / IMDG) UN 2282

UN Number

UN 2282

UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment.

Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Road Transport

Class:
Packing Group:
Shipping name:

Sources: ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📅 Project Planner — Lab Experiment Manager NEW

Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.

🧪 Solubility and solvent compatibility MolGod_SOLUB_1

Molecule

1-Hexanol

Formula

C6H14O

logP (XLogP3)

2.00

Mass (g/mol)

102.17

Polarity

Hydrophobic (non-polar)

⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Solvent	Compat.	Ra	Visual	GC-MS	HPLC	Applications	References
Water (H₂O)	5.9 g/L (pomiar)	—		✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	—	—	brak podstawy	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	—	—	brak podstawy	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	—	—	brak podstawy	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	—	—	brak podstawy	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	—	—	brak podstawy	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	—	—	brak podstawy	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	—	—	brak podstawy	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	—	—	brak podstawy	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	—	—	brak podstawy	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	—	—	brak podstawy	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

Sources: PubChem (NIH) · Hansen Solubility Database

📚 Scientific references for solvents (Chicago Author-Date) — click to expand

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)

NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
IAPWS — IAPWS Release on Static Dielectric Constant of Water
Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
GESTIS — GESTIS Substance Database — Water

Ethanol (EtOH)

NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
CRC — CRC Handbook — Ethanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
Smallwood — Handbook of Organic Solvent Properties — Ethanol
GESTIS — GESTIS Substance Database — Ethanol

Methanol (MeOH)

NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
CRC — CRC Handbook — Methanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
GESTIS — GESTIS Substance Database — Methanol

Acetone

NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
CRC — CRC Handbook — Acetone physical & thermodynamic constants
Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
Smallwood — Handbook of Organic Solvent Properties — Acetone
GESTIS — GESTIS Substance Database — Acetone

Acetonitrile (ACN)

NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
CRC — CRC Handbook — Acetonitrile constants
Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
GESTIS — GESTIS Substance Database — Acetonitrile

DMSO

NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
GESTIS — GESTIS Substance Database — DMSO

THF

NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
Smallwood — Handbook of Organic Solvent Properties — THF
GESTIS — GESTIS Substance Database — Tetrahydrofuran

DCM (CH₂Cl₂)

NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
GESTIS — GESTIS Substance Database — Dichloromethane

Chloroform (CHCl₃)

NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
GESTIS — GESTIS Substance Database — Chloroform

n-Hexane

NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
GESTIS — GESTIS Substance Database — n-Hexane

Toluene

NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
IARC 71 — IARC Monograph 71 — Toluene
Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
Smallwood — Handbook of Organic Solvent Properties — Toluene
GESTIS — GESTIS Substance Database — Toluene

Solubility theory (applied in compatibility prediction):

Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + Ra formula.
Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
PubChem Compound Database — CAS 111-27-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Check reaction compatibility MolGod_RXNCOMP_1

Health: 2/4

Flammability: 0/4

Reactivity: 0/4

Per NFPA 704 / calculated from H-codes

Check whether 1-Hexanol is compatible with another reagent

📦 Storage compatibility matrix

	Acids	Bases	Oxidizers	Flammable	Toxic	Gazy
Acids	✓	✗	✗	✗	⚠	✗
Bases	✗	✓	⚠	⚠	⚠	⚠
Oxidizers	✗	⚠	✓	✗	⚠	✗
Flammable	✗	⚠	✗	✓	⚠	✗
Toxic	⚠	⚠	⚠	⚠	✓	⚠
Gazy	✗	⚠	✗	✗	⚠	✓

✓ Can be stored together · ⚠ Caution · ✗ Do NOT store together · OSHA Chemical Segregation ↗

Compatibility data from: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratory calculators (8) MolGod_LABCALC_1

ppm → mg/L

Temperature C↔F↔K

Verified formulas: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopic Databases MolGod_SPECDB_3

¹H NMR NMRShiftDB ↗ IR NIST WebBook ↗ MS MoNA ↗ UV-Vis SDBS Japan ↗ MS (NIST) NIST MS ↗ NMR (SDBS) SDBS NMR ↗ JP Monograph Farmacopea JP ↗ WHO INN WHO Model ↗ DOAJ Open Access ↗

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Deskryptory Lipinskiego (struktura)

Drug-likeness radar chart (Lipinski Ro5 / Veber). Green zone = compliance with criteria.

Predictive data — properties calculated in silico (SMILES/RDKit). These do not replace clinical studies. Do not use for drug evaluation without experimental verification.

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=102)✗ REOS (MW=102)✗ Lead-like Ro3 (RotB=4)

Property	Value	Rating
Absorption (GI)	high	✓
BBB permeability	yes (crosses)
Bioavailability (Daina 2017)	55%
CYP450 profile	CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS alerts	0	✓
Brenk alerts	0	✓
pKa (pH 7.4)	7 (heuristic)
hERG (cardiotox.)	✓ no
P-gp substrate	—
Ames mutagenicity	✓ no
DILI (hepatotox.)	—
LogS (aq. solub.)	—

Sources (ADMET methodology)

Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food chemistry. https://doi.org/10.1016/j.foodchem.2024.139193
et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772
et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pntd.0007235
et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.". https://doi.org/10.1016/j.foodchem.2017.05.116
Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251
(2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://doi.org/10.1111/cbdd.12438
et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242
et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.". https://doi.org/10.1093/jxb/erq376
et al.. (2011). "Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.". https://doi.org/10.1016/j.parint.2011.04.001
(2008). "A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.". https://doi.org/10.1107/s1600536808030134
Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144
(2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
Matthias Bender, Heintz Aandreas. (1989). "Excess enthalpies of binary mixtures of methyl acetate with methanol, butan-1-ol, hexan-1-ol, and decan-1-ol". Thermochimica Acta. https://doi.org/10.1016/0040-6031(89)85351-1
M.K. Kumaran, George C. Benson. (1983). "Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(83)90115-5
R. E. Day, G. D. Parfitt, J. Peacock. (1971). "Vapour adsorption on rutile pretreated with water, ethanol, hexan-1-ol and hexan-1 : 6-diol". Discussions of the Faraday Society. https://doi.org/10.1039/df9715200215
(0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001
(0). "Thermophysical and Spectroscopic Investigation of Binary Mixtures of Cumene with Pentan-1-ol and Hexan-1-ol at Temperatures from 298.15 to 323.15 K". https://doi.org/10.1021/acs.jced.6c00049.s001
Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. [DOI ↗]
Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗

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📚 Scientific literature overview — CAS 111-27-3MolGod_LITHUB_MAIN

⭐ Key findings (scientific literature) 12 publications

🏆 CAS 111-27-3 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.

#1

Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.

et al. (2011) · Journal of Experimental Botany

Why it matters: Open access

SCORE 9.46 Mechanism Citations: 58 Open Access DOI ↗ PubMed ↗
#2

Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).

et al. (2023) · Acta Crystallographica Section E Crystallographic Communications

Why it matters: Recent (2023) · open access

SCORE 8.55 Mechanism Open Access DOI ↗ PubMed ↗
#3

First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.

et al. (2017) · Food Chemistry

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 6.93 Analytics Citations: 21 DOI ↗ PubMed ↗
#4

Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.

et al. (2015) · Acta Crystallographica Section E Crystallographic Communications

Why it matters: Open access

SCORE 6.78 Mechanism Citations: 2 Open Access DOI ↗ PubMed ↗
#5

Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.

Zhijie Weng; Yongyong Zheng; Jianqi Li (2015) · Chemical Biology & Drug Design

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 6.23 Mechanism Citations: 5 DOI ↗ PubMed ↗
#6

6-S-Trityl-mercapto-hexan-1-ol

Zoltán Kupihár, Zoltán Schmél, Lajos Kovács (2000) · Molecules

Why it matters: Open access

SCORE 4.48 Mechanism Citations: 2 Open Access DOI ↗
#7

Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K

M.K. Kumaran, George C. Benson (1983) · The Journal of Chemical Thermodynamics

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 4.29 Mechanism Citations: 26 DOI ↗
#8

Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.

et al. (2011) · Parasitology International

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 3.91 Mechanism Citations: 15 DOI ↗ PubMed ↗
#9

A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.

Thashree Marimuthu; Muhammad D. Bala; Holger B. Friedrich (2008) · Acta Crystallographica Section E Structure Reports Online

Why it matters: Open access

SCORE 3.15 Mechanism Citations: 1 Open Access DOI ↗ PubMed ↗
#10

Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde

(2000)

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 2.23 Mechanism Citations: 2 PubMed ↗
#11

USE OF 3-MERCAPTO-3-METHYL-HEXAN-1-OL FUR USE AS MALODOR STANDARD

et al. (2007)

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 0.8 Analytics
#12

Thermophysical and Spectroscopic Investigation of Binary Mixtures of Cumene with Pentan-1-ol and Hexan-1-ol at Temperatures from 298.15 to 323.15 K

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 0 Analytics DOI ↗

Tag	TF	DF	IDF	Score
hexan-	10	8	1.442	14.418
title compound	4	4	2.03	11.366
activity	5	3	2.253	11.264
plasmodium falciparum	3	2	2.54	10.67
mol-ecules	4	2	2.54	10.162
synthesis	5	4	2.03	10.148
identified	3	2	2.54	7.621
parasite	3	2	2.54	7.621
crystal structure	2	2	2.54	7.113
asymmetric unit	2	2	2.54	7.113

🔬 HPLC — methods & parameters — CAS 111-27-3MolGod_HPLCHUB_MAIN

📈 HPLC gradient — optimizer (LSS) TEMPLATE

Gradient based on PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

Column: C18
Buffer: phosphate
Flow: 1 mL/min
logP: 2 (PubChem XLogP3)
Ramp: 21% → 95% B, 15 min
Total analysis time: 28 min

t (min)	%A	%B	flow (mL/min)	Comment
0	79	21	1	start (equilibrium)
2	79	21	1	end of initial hold
17	5	95	1	end of LSS ramp
22	5	95	1	column wash
23	79	21	1	return to init
28	79	21	1	re-equilibration

📚 Scientific references (Chicago Author-Date)

Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/111-27-3

📐 Column dimensions — van Deemter calculator N=12,466

Formula: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Dimensions	150 × 4.6 mm, 5 µm
Theoretical plates (N)	12,466
N at u_opt	12,500
HETP (current)	12.032 µm
Min. HETP	12 µm
Linear velocity (u)	0.1003 cm/s
u_opt (van Deemter)	0.12 cm/s
Back pressure (ΔP)	42.1 bar
Analysis time (dead volume)	2.49 min

📚 Scientific references (Chicago Author-Date)

Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/111-27-3

🧪 Mobile phase — compatibility matrix MISCIBLE

Component	Name	UV cutoff (nm)	P'	Detectors
Solv.	Acetonitrile (MeCN)	190	5.8	UV, MS, ELSD, RID, FLD
Solv.	Water	190	10.2	UV, MS, ELSD, RID, FLD
Buffer	Phosphate (KH2PO4 / K2HPO4)	195	pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5	MS ✗

Detector: UV — compatible with both solvents.

📚 Scientific references (Chicago Author-Date)

Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Complete HPLC Method Guide Peer-Reviewed

Molecule-specific scenarios, troubleshooting, and literature references

Molecular Predictor

Predicted parameters for this molecule (CAS 111-27-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

6.2 min

Range: 4.34 – 8.06

confidence: medium

Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 4.894 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

Range: 1.5 – 2.5

confidence: medium

Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)

Injection Volume

20 μL

confidence: medium

Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

1. Mobile Phase Selection Solvents, grades, shopping list

Real Chemist Problem

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

How We Solve This

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

Consumption Calculator

Number of Samples:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Shopping List

One-click add to cart

Interactive Calculator

Number of Samples:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Deep Education

Understanding Mobile Phase Chemistry

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 PLN/L (-39%)

Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?

Volatile: MS-compatible (evaporates without residue)
pH range: 6.5–8.5 (ideal for most organic acids)
Shelf life: 4 weeks @ 4°C (make fresh weekly)
Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

	Nasza (ACN)	Alternatywa (MeOH)
Cena/L	115 PLN	70 PLN
Runtime/sample	23 min	32 min (+40%)
Back pressure	150 bar	210 bar
Solwent/sample	~130 mL	~180 mL
Koszt/sample	~5 PLN	~4.5 PLN
Czas/sample	23 min	32 min
Czas pracy chemika	—	—
Total/quarter	—	—

2. Kolumna — z guard vs bez

—

	Nasza (z guard)	Bez guard
Guard column	200 PLN / 100 inj	—
Main column lifetime	2000 inj	500 inj
Columns / quarter	—	—
Guards / quarter	—	—
Downtime wymiany (h)	—	—
Total/quarter	—	—

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 h (edit template)	16 h
Ryzyko OOS w Q1	~2%	~15%
Total (jednorazowo)	—	—

4. Fast gradient (high-throughput) — ROI

—

	Fast (5 min)	Standard (23 min)
Runtime/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

Frequently Asked Questions

Can I use distilled water instead of HPLC grade? +

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

Dla hexan-1-ol (logP=2) — ACN czy MeOH? +

Dla logP=2 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=102.17, CAS 111-27-3) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN vs MeOH — which to choose? +

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

How much buffer to add to 1 L of water for 10 mM NH₄HCO₃? +

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

2. Gradient Optimization Timeline, slope, retention control

Gradient Problem From The Lab

Linearity over a wide range (5 decades)

ICH Q2: 80-120% spec. Your reviewer wants 1 ng/mL to 10 μg/mL (4 decades). How to build 2 calibrations without bias?

Our Gradient Strategy

Initial hold 0–2 min @ 5% B — sample adsorbs on the head
Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
Final hold 15–20 min @ 95% B — elute strongly retained
Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#	Time	%B start	%B end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

Slope (Δ%B/min)

—

Gradient volume (mL)

—

Dwell vol estimate (mL)

—

k*·t₀ (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t₀ ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log k_w − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t₀. Dla kolumny 250×4.6mm @ 1 mL/min → t₀ ≈ 2 min → gradient 10–12 min.

Frequently Asked Questions

Dlaczego linear gradient a nie step? +

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Jakie Rt przewidywane dla hexan-1-ol na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla hexan-1-ol (logP=2) → szacunkowe Rt=6.20 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

How to set the starting %B in the gradient? +

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

3. Column Selection C18, particle size, dimensions

Column Choice Dilemma

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

Recommended Columns

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

Clean samples: 2000–5000 injections
Biological matrix: 500–1000 injections
Crude extracts: 100–500 injections
Guard column = +4× main column lifetime

Frequently Asked Questions

Dla MW=102.17 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=102.17 (CAS 111-27-3) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

C18 vs C8 — which one when? +

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Co to guard column i czy warto? +

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

4. Detection Settings UV wavelength, bandwidth, response

Detection Gotcha

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

DAD Settings

Parameter	Value	Why
Wavelength	210 nm (primary) + 254 nm (aromatic)	Uniwersalne dla COOH/C=O
Bandwidth	4 nm	Balance of sensitivity vs selectivity
Response time	0.5 s	Zgodne z peak width ~5 s
Reference λ	360 nm, bw 100 nm	Kompensacja baseline drift

Alternative Detectors

RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

5. Method Validation SST, precision, accuracy, robustness

Validation Reality Check

10 columns in 2 months — wrong filter

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

Lesson learned (Marta K., QC supervisor, pharma company, 2025-02-10):
The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% spec, 5 levels

Pre-Flight SST Checklist

Inject the standard 6× in a row
Calculate Rs, Tf, N, RSD for each
ALL pass → proceed with samples
ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

Resolution (R_s) &geq; 2.0
Tailing factor (T_f) &leq; 2.0
Theoretical plates (N) &geq; 2000
Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

Specificity — baseline separation of all analytes
Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
Accuracy — 98–102% recovery
Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

Harmonizowane z USP
System suitability identical do USP
Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

Harmonizowane z USP post-2020
Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

§211.22 — QC unit responsibilities
§211.160 — laboratory controls
§211.165 — testing and release
§211.194 — laboratory records (complete + audit trail)
Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

Method validation per ISO 17025 §7.2
Measurement uncertainty udokumentowana
Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr	Nasza metoda ★	USP <621>	Literatura	Vendor (Agilent)
Kolumna	Zorbax Eclipse Plus C18 150×4.6 mm	L1 (C18, bonded, 5 μm)	n/a (brak PubMed refs dla tego CAS)	Zorbax SB-C18 150×4.6 mm
Particle size	3.5 μm	5 μm (USP default)	—	5 μm
Faza A	10 mM NH₄HCO₃ pH 7.0	Phosphate buffer pH 2.5	—	0.1% TFA w H₂O
Faza B	Acetonitryl HPLC grade	Acetonitryl / Methanol	—	Acetonitryl / 0.1% TFA
Gradient	5 → 95% B w 15 min (linear)	Isocratic (preferowane w USP)	—	10 → 90% B w 20 min
Flow	1.0 mL/min	1.5 mL/min	—	1.0 mL/min
Temperatura	30°C	25°C	—	40°C
Detekcja	UV 210 nm + 254 nm	UV 254 nm (standard USP)	—	DAD 210/254 nm
Runtime	23 min	30 min	—	25 min
Rs (typ.)	2.3	≥ 2.0	—	2.1
Walidacja	USP <621> + ICH Q2(R1)	USP <621> obligatoryjnie	—	Application note only
Solvent cost/run	~5 PLN/run	~7 PLN/run	—	~6 PLN/run

Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate

Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate

UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate

Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate

Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate

Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate

Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate

Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate

Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate

Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Frequently Asked Questions

Spec limits for hexan-1-ol — how to establish them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla hexan-1-ol (CAS 111-27-3) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Co to system suitability test (SST)? +

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

What if Rs=1.9 (fail)? +

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

6. Sample Preparation Dilution, filtration, storage

Prep Mistakes That Ruined The Run

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

Sample Prep Protocol

Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
Sonikuj 5 min → vortex 30 s
Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
Transfer 1 mL do HPLC vial z septum PTFE/silikon
Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

7. Downloads & Resources PDF method, SOP template, validation protocols

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensic Fix — real failure stories Lessons learned

Real chemists' mishaps — what happened, what helped, what to avoid.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5

What happened:

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5

What happened:

At first we ran it in the Warsaw lab. Transfer to Kraków: every Rt shifted +0.8 min, Rs borderline at 1.9-2.1. Investigation: buffers from different manufacturers (Merck vs Sigma-Aldrich) differed by 0.2 in pH. 6 weeks of transfer revalidation.

💡 Lekcja:

Transfer requires a SPEC for the buffer (manufacturer, grade, LOT). Not just „NH4HCO3 10 mM pH 7.0". Run a preliminary system suitability on the new instrument before the full transfer.

Ask about this method

Hi — I'm trained on all scenarios, FAQ, and literature for this method. Ask me anything.

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🔄 Alternatywne produktyMolGod_ALTPROD_1

⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 111-27-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.

2-Methyl-1,3-Propanediol (MPO)

Ta sama kategoria · Ta sama kategoria produktu

PEG (350/400/600/800/1000/2000)

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PPG (400/700/1000/2000/3000/4000)

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1,1′-Oxydi-2-propanol

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🧪

N-Hexyl alcohol

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📄 Certificates of Analysis (CoA) CAS 111-27-3 none MolGod_COA_2

No certificates for this product in the database.

📚 Scientific references (Chicago Author-Date) — click to expand

Batch management and laboratory certification standards — 13 independent sources (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [link ↗] — Lab accreditation standard underpinning every CoA
World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [link ↗] — WHO TRS No. 957 — global reference for GMP
International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [link ↗] — Source for batch shelf-life and retest dating
International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — US legal mandate (Subpart J — Records and Reports)
European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [link ↗]
United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [link ↗] — Excipient-grade CoA standard for non-API ingredients

🧮 Ceny hurtowe (B2B)MolGod_BULK_1

Bulk orders? Contact us.

📜 Patents (public metadata) no data MolGod_PATENT_2

No public patent metadata was found for this substance in Crossref / OpenAlex at this time. Data will be updated automatically after the next cache refresh (24h).

📚 References (Chicago Author-Date) — click to expand

Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01.
Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01.
Anonymous. "Isobaric VaporLiquid Equilibrium of Ethyl Acetate + 1-Hexanol, Methanol + 1-Hexanol, and n-Heptane + Cyclohexanol Binary System at 101.3 kPa.". https://doi.org/10.1021/acs.jced.3c00245.s001.
Muhl JR, Pilkington LI, Fedrizzi B et al.. (2024). "Insights into the relative contribution of four precursors to 3-sulfanylhexan-1-ol and 3-sulfanylhexylacetate biogenesis during fermentation.". Food chemistry. https://doi.org/10.1016/j.foodchem.2024.139193
et al.. (2023). "Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1'-(buta-1,3-diyne-1,4-di-yl)bis-(cyclo-hexan-1-ol).". https://doi.org/10.1107/s2056989023004772
et al.. (2019). "Oral activity of the antimalarial endoperoxide 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol (N-251) against Leishmania donovani complex.". https://doi.org/10.1371/journal.pntd.0007235
et al.. (2017). "First identification and quantification of S-3-(hexan-1-ol)-γ-glutamyl-cysteine in grape must as a potential thiol precursor, using UPLC-MS/MS analysis and stable isotope dilution assay.". https://doi.org/10.1016/j.foodchem.2017.05.116
Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251
(2015). "Synthesis, antidepressant activity, and toxicity of the erythro/threo racemates and optical isomers of 2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)hexan-1-ol.". https://doi.org/10.1111/cbdd.12438
et al.. (2015). "Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.". https://doi.org/10.1107/s2056989015003242
et al.. (2011). "Environmental stress enhances biosynthesis of flavor precursors, S-3-(hexan-1-ol)-glutathione and S-3-(hexan-1-ol)-L-cysteine, in grapevine through glutathione S-transferase activation.". https://doi.org/10.1093/jxb/erq376
et al.. (2011). "Antimalarial activity of endoperoxide compound 6-(1,2,6,7-tetraoxaspiro[7.11]nonadec-4-yl)hexan-1-ol.". https://doi.org/10.1016/j.parint.2011.04.001
(2008). "A P,O,P'-tridentate mixed-donor scorpionate ligand: 6-[4,6-bis-(diphenyl-phosphino)-10H-phenoxazin-10-yl]hexan-1-ol.". https://doi.org/10.1107/s1600536808030134
Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144
(2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
Matthias Bender, Heintz Aandreas. (1989). "Excess enthalpies of binary mixtures of methyl acetate with methanol, butan-1-ol, hexan-1-ol, and decan-1-ol". Thermochimica Acta. https://doi.org/10.1016/0040-6031(89)85351-1
M.K. Kumaran, George C. Benson. (1983). "Limiting partial molar volumes of ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol in n-heptane at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(83)90115-5
R. E. Day, G. D. Parfitt, J. Peacock. (1971). "Vapour adsorption on rutile pretreated with water, ethanol, hexan-1-ol and hexan-1 : 6-diol". Discussions of the Faraday Society. https://doi.org/10.1039/df9715200215
(0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001
(0). "Thermophysical and Spectroscopic Investigation of Binary Mixtures of Cumene with Pentan-1-ol and Hexan-1-ol at Temperatures from 298.15 to 323.15 K". https://doi.org/10.1021/acs.jced.6c00049.s001
World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/111-27-3?status=active&limit=10

Extended Bibliography (3)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Isobaric VaporLiquid Equilibrium of Ethyl Acetate + 1-Hexanol, Methanol + 1-Hexanol, and n-Heptane + Cyclohexanol Binary System at 101.3 kPa.". https://doi.org/10.1021/acs.jced.3c00245.s001. link [accessed: 2026-09-23] CC0 (metadata)

Data from PubChemSource: PubChem (NIH) · ChEMBL

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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 122 items

All scientific sources cited in the accordions above for CAS 111-27-3. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Scientific databases

NIST. n.d. NIST Chemistry WebBook: CAS 111-27-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=111-27-3.
AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 111-27-3. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
PubChem. n.d. PubChem Compound Summary: CAS 111-27-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=111-27-3.

📐 Standards / Guidelines

ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Books

Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Scientific articles (peer-reviewed)

Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 Websites

ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
Yaws Handbook 2nd ed. (2014). n.d. "Yaws Handbook 2nd ed. (2014): CAS 111-27-3."
ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. https://doi.org/10.1016/j.chroma.2008.10.005.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094.
Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026.
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506.
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. https://database.ich.org/sites/default/files/ICH_Q2-R2_Document_Step4_Guideline_2023_1101.pdf.
Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." https://doi.org/10.1021/ac00255a033.
Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183.
Dolan, John W.. 2003. "Peak tailing and resolution." https://www.chromatographyonline.com/view/peak-tailing-and-resolution.
Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH.
Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." https://doi.org/10.1016/j.jchromb.2008.10.052.
United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
International Council for Harmonisation (ICH). 2022. "ICH Q2(R2): Validation of Analytical Procedures." International Council for Harmonisation. https://database.ich.org/sites/default/files/ICH_Q2%28R2%29_Guideline_2022_1130.pdf.
International Council for Harmonisation (ICH). 1996. "ICH Q3A: Impurities in New Drug Substances." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
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1-Hexanol

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