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Eapearl Chemical
1-Hexanol, CAS 111-27-3 — chemical product label

1-Hexanol

N-Hexyl /Hexyl alcohol

CAS 111-27-3 EC 203-852-3 C6H14O Alcohol CLP Warning
MolGod_SDSCARD_1
REACH 2020/878
v1 · 21.09.2026

Specification

Product Name1-Hexanol
Other NamesN-Hexyl /Hexyl alcohol
CAS No.111-27-3
EINECS No.203-852-3
MFC6H14O
Molecular weight102.17
Purity99.0%
AppearanceColorless liquid with fruity odor
Density0.814 g/mL at 25 °C (lit.)
Melting point-44.6 °C (lit.)
Boiling point157°C (lit.)
Flashing point63 °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

GHS pictogram GHS07 — Irritant / harmful

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
1-Hexanol
1-Hexanol
1-Hexanol

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 guarantee1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee1-Hexanol Multi-functional Solution | Covers multiple industries such as flavors, solvents, and organic synthesis | Customizable specifications, stable supply chain guarantee

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

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.

Related products

Ethylene glycol

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EG

CAS 107-21-1 99.50% Alcohol Warning

N-Hexyl alcohol

Alcohol
Sorbitol

Sorbitol

Sorbitol, D-Sorbitol, Glucitol

CAS 50-70-4 99.0% (crystalline) / 70% (liquid solution) Alcohol
🧬 Wizualizator molekuły 3D
Ładowanie molekuły...
Model 3D 1-Hexanol, CAS 111-27-3, wzór sumaryczny C6H14O, masa molowa 102.17 g/mol

Dane transkrybowane z rejestrów regulacyjnych i literatury fachowej, z podaniem źródła i wydania. Nie zastępują karty charakterystyki dostawcy. Pola bez zapisanego źródła oznaczone jako takie.

📊 Dane fizykochemiczne — CAS 111-27-3MolGod_PROPHUB_MAIN
📊 Właściwości fizykochemiczne

Szybki przegląd

Wzór: —
MW: 102.17 g/mol
CAS: 111-27-3

Właściwości szczegółowe

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

Właściwość Wartość Jednostka Warunki Źródło
Współczynnik załamania światła (nD) 1.4178[1][2] 20 °C, D-line Yaws Handbook 2nd ed. (2014)
🔬 Właściwości zaawansowane

Identyfikatory chemiczne

SMILES: CCCCCCO

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

Ostatnia aktualizacja: niepotwierdzona

📚 Naukowe referencje (Chicago Author-Date) (2 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Współczynnik załamania światła (nD)
  2. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Współczynnik załamania światła (nD)
Przegląd chemiczny: 1-HexanolMolGod_OVERVIEW_1
Wzór sumarycznyC6H14O[1]
Masa cząsteczkowa102.17 g/mol[1]
Temperatura topnienia-45 °C[1][2][3]
Temperatura wrzenia158 °C (760 mmHg)[3]
Density0.8136 g/cm³[3]
LogP (lipofilowość)2.03[1]
pKa15.3
Nazwa IUPAChexan-1-ol[1]
SMILESCCCCCCO[1]
InChIKeyZSIAUFGUXNUGDI-UHFFFAOYSA-N[1]

Synonimy: 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

📚 Naukowe referencje (Chicago Author-Date) (3 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Wzór sumaryczny · Masa cząsteczkowa · Temperatura topnienia · LogP (lipofilowość) · Nazwa IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ dotyczy: Temperatura topnienia
  3. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Temperatura topnienia · Temperatura wrzenia · Density

BADANIA NAUKOWE

[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
Przejdź do pełnego badania ↗
[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
Przejdź do pełnego badania ↗
[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
Przejdź do pełnego badania ↗
[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
Przejdź do pełnego badania ↗
[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
Przejdź do pełnego badania ↗
[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
Przejdź do pełnego badania ↗
[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
Przejdź do pełnego badania ↗
[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
Przejdź do pełnego badania ↗
📚 Naukowe referencje (Chicago Author-Date) 17 refs · 3 baz

MOLECULE Bibliografia per-CAS (live z 13+ baz)

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

  1. 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 →
  2. 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 →
  3. 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 →
  4. 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 →
  5. db:crossref Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251 →
  6. 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 →
  7. 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 →
  8. 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 →
  9. 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 →
  10. 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 →
  11. db:crossref Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144 →
  12. db:Europe PMC (2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
  13. 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 →
  14. 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 →
  15. 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 →
  16. db:crossref (0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001 →
  17. 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 →
Status regulacyjny substancji
Ta substancja podlega wymogom regulacyjnym: gospodarka odpadami niebezpiecznymi (BDO). Szczegoly w sekcji "Status regulacyjny (REACH/ECHA/CLP)" oraz na karcie SDS. Informacja regulacyjna — nie ogranicza zakupu w sklepie.
🧮 Kalkulator stechiometrycznyMolGod_STOICH_1
🧪 Dane chemiczneMolGod_CHEMDATA_1
Numer CAS
111-27-3
Wzór sumaryczny
C6H14O
Masa molowa
102.17 g/mol
Nazwa IUPAC (EN)
hexan-1-ol
SMILES
CCCCCCO
InChIKey
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
📚 Literatura naukowa (13 artykuł)MolGod_LITSCI_1
Filtruj:
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📈 Oś czasu publikacji
1971
1983
2000
2007
2010
2011
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2024
📡 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

🔍 Identyfikatory zewnętrzneMolGod_EXTID_1
13 z 16 systemów ID81%
BazaIdentyfikatorAkcje
CAS Registry Number111-27-3Otwórz →
PubChem CID8103[1]Otwórz →
InChIKeyZSIAUFGUXNUGDI-UHFFFAOYSA-N[1]Otwórz →
InChIInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3[1]
SMILESCCCCCCO[1]
EC Number203-852-3[2]Otwórz →
ChEMBLCHEMBL14085[3]Otwórz →
HMDBHMDB0012971Otwórz →
ChemSpider7812[4]Otwórz →
MeSH UID (NLM)C036260Otwórz →
UNII (FDA)6CP2QER8GSOtwórz →
NSC Number (NCI)9254Otwórz →
WikiData QIDQ76933Otwórz →

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

📚 Naukowe referencje (Chicago Author-Date) (4 źródeł)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
  4. 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.

Bibliografia (rozszerzona) (3)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. link [dostep: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. link [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ 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 [dostep: 2026-09-23] CC0 (metadata)
📡 Spektroskopia — CAS 111-27-3MolGod_SPECHUB_MAIN
📊 Bazy widm spektroskopowych — dane inline 9 źródeł MolGod_SPECDB_2

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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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❓ Najczęstsze pytania (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).
Pomocne?
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.
Pomocne?
What is the chemical formula of 1-Hexanol?
The molecular formula of 1-Hexanol is C6H14O. Its molecular weight is 102.17 g/mol.
Pomocne?
What is the melting point of 1-Hexanol?
The melting point of 1-Hexanol is -47.0231.
Pomocne?
What is the boiling point of 1-Hexanol?
The boiling point of 1-Hexanol is 156.9327.
Pomocne?
What is the density of 1-Hexanol?
The density of 1-Hexanol is 0.8355.
Pomocne?
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.
Pomocne?
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.
Pomocne?
➕ Zaproponuj pytanie
Pobierz pliki strukturyMolGod_STRDL_1

Pliki struktury molekularnej z bazy PubChem (NIH). Kompatybilne z programami: Avogadro, PyMOL, Jmol, ChemDraw.

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

🔄 Konwerter jednostek stężeń LIVE MolGod_UNITCONV_1

Wpisz stężenie 1-Hexanol w dowolnej jednostce — reszta obliczy się automatycznie.

MW: 102.17 g/mol · IUPAC Gold Book ↗

⚗️ Wzory konwersji + cytacje (per formuła)
KonwersjaWzórDokładnośćŹródło
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen 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) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (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 ↔ molarityc (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 ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen 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 ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen 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)
📚 Bibliografia (8 źródeł autorytatywnych)
  1. 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
  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). 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
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. 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
  6. 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)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. 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
Podobne struktury molekularneMolGod_SIMSTR_1

Ladowanie podobnych struktur...

Wyjasnienia naukoweMolGod_EDU3D_1

Automatycznie wygenerowane wyjasnienia na podstawie wlasciwosci molekularnych i oznaczen GHS. Zrodlo: dane PubChem + klasyfikacja CLP/GHS.

Substancja szkodliwa po polknieciu

LD50 doustne 200-2000 mg/kg. Umiarkowana toksycznosc — czasteczka moze wywolywac efekty toksyczne przy wyzszych dawkach.

Klasyfikacja GHS/CLP, kod H302
🧪 Kreator przygotowania roztworu WIZARD MolGod_PREP_1
① Wybierz stężenie
② Objętość docelowa
③ Rozpuszczalnik

Obliczenia wg: IUPAC Gold Book ↗, Merck ↗

Chemia obliczeniowaMolGod_COMPCHEM_1

Ladowanie danych obliczeniowych...

🛡️ Bezpieczeństwo — CAS 111-27-3MolGod_SAFEHUB_MAIN
Informacja o ograniczeniach danych. Informacje dotyczące bezpieczeństwa zawarte na tej stronie mają charakter informacyjny i nie zastępują pełnej karty charakterystyki (SDS). Przed użyciem produktu zapoznaj się z aktualną kartą charakterystyki producenta oraz wytycznymi GHS/CLP. Klasyfikacja CLP dotyczy czystej substancji bulk, nie preparatów handlowych.

Klasyfikacja GHS/CLP — Rozporządzenie (WE) nr 1272/2008 + UN GHS Rev. 9 (2021).

⚠ Uwaga (Warning)
GHS07 — Drażniące / szkodliwe
GHS07 Drażniące / szkodliwe

🚨 Zwroty wskazujące rodzaj zagrożenia (H)

  • H302 — Działa szkodliwie po połknięciu

🛡 Zwroty określające środki ostrożności (P)

  • P264 — Dokładnie umyć ręce po użyciu
  • P210 — Przechowywać z dala od źródeł ciepła, gorących powierzchni, źródeł iskrzenia, otwartego ognia i innych źródeł zapłonu. Nie palić

✓ Klasyfikacja zharmonizowana zgodnie z załącznikiem VI do rozporządzenia CLP (WE) 1272/2008 (klasyfikacja urzędowa, wiążąca). Numer indeksowy: 603-059-00-6.

Referencja (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.

Tłumaczenia: Rozporządzenie CLP (WE) 1272/2008, Załącznik III i IV. Dane: PubChem/NLM.

📚 Skonsolidowane referencje naukowe — Chicago Author-Date 10 źródeł

Referencje zebrane ze wszystkich zakładek Safety Hub. CAS: 111-27-3 · PubChem ↗

  1. 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, Regulacje
  2. 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
  3. 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
  4. 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
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. 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

Zakładki z własnymi referencjami (Emergency, PPE, Storage, Waste) zawierają dodatkowe pozycje bibliograficzne wewnątrz swoich sekcji.

📈 Statystyka analityczna (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Wklej serię powtórzeń pomiarów (CSV lub po jednej liczbie w linii). Kalkulator policzy średnią, odchylenie, 95% CI, wykryje outliery (Grubbs + Dixon Q).

Separator: przecinek, spacja, tab, nowa linia. Min 3 pomiary.
📐 Formuły statystyczne
  • x̄ = Σxᵢ / n — średnia arytmetyczna
  • s² = Σ(xᵢ - x̄)² / (n-1) — wariancja próby
  • s = √s² — odchylenie standardowe
  • RSD% = (s / x̄) × 100% — względne odchylenie
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test Grubbsa
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Kalkulator receptur buforów UNIKALNE
References: Wartości pKa z Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Wybierz bufor z listy 20 popularnych systemów → wprowadź docelowe pH → otrzymasz dokładny przepis z masami do odważenia.

Krok 1: Wybierz system buforowy

📜 Historia przepisów (ostatnie 10)
Status farmakologiczny

Prekliniczny

Faza I
Faza II
Faza III
Dopuszczony

Przedkliniczny — brak danych z badań na ludziach.

ChEMBL CHEMBL14085 ↗

Bibliografia (rozszerzona) (3)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. link [dostep: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. link [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ 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 [dostep: 2026-09-23] CC0 (metadata)
🚚 Klasyfikacja transportowa (ADR / IATA / IMDG) UN 2282
UN Number
UN 2282
Numer UN wg wskazanego źródła. Klasę transportową i grupę pakowania zweryfikować w ADR Tabela A / Przepisach modelowych ONZ przed wysyłką.
Źródło: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport drogowy

Klasa:
Grupa pakowania:
Nazwa wysyłkowa:

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

📅 Project Planner — Lab experiment manager NOWOŚĆ

Zaplanuj cały projekt laboratoryjny: dodaj eksperymenty z reagentami, powtórzeniami i czasem trwania. Otrzymasz wykres Gantta, listę zakupów (linki do sklepu!), budżet z 10% marginesem i macierz ryzyka GHS.

🧪 Rozpuszczalność i kompatybilność z solwentami MolGod_SOLUB_1
Molekuła
1-Hexanol
Wzór
C6H14O
logP (XLogP3)
2.00
Masa (g/mol)
102.17
Polarność
Hydrofobowa (niepolarna)

⚠️ Estymacja GC (Hoftyzer-Van Krevelen). Brak danych literaturowych HSP dla tego CAS — precyzja ±2 MPa½. Weryfikuj eksperymentalnie.

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..

Solwent Kompat. Ra Wizual GC-MS HPLC Zastosowania Referencje
Water (H₂O)5.9 g/L (pomiar)—
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)——brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)——brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone——brak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)——brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO——brak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——brak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)——brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)——brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane——brak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——brak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Naukowe referencje dla solwentów (Chicago Author-Date) — kliknij aby rozwinąć

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

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Teoria rozpuszczalności (zastosowane w przewidywaniu kompatybilności):
  1. 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).
  2. 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) + wzór Ra.
  3. 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
  4. 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.
  5. 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.
  6. 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.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Kompletny tabularny zestaw 250+ rozpuszczalników (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 111-27-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Kompletna bibliografia w akordeonie REFERENCJE (na dole strony) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Sprawdź kompatybilność reakcji MolGod_RXNCOMP_1
2 0 0
Zdrowie: 2/4
Palność: 0/4
Reaktywność: 0/4
Wg NFPA 704 / obliczone z H-codes

Sprawdź czy 1-Hexanol jest kompatybilny z innym odczynnikiem

📦 Matryca kompatybilności przechowywania
Kwasy Zasady Utleniacze Łatwopalne Toksyczne Gazy
Kwasy ✓ ✗ ✗ ✗ ⚠ ✗
Zasady ✗ ✓ ⚠ ⚠ ⚠ ⚠
Utleniacze ✗ ⚠ ✓ ✗ ⚠ ✗
Łatwopalne ✗ ⚠ ✗ ✓ ⚠ ✗
Toksyczne ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Można razem · ⚠ Ostrożnie · ✗ NIE przechowywać razem · OSHA Chemical Segregation ↗

Dane kompatybilności z: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Kalkulatory laboratoryjne (8) MolGod_LABCALC_1
Rozcieńczenie (C₁V₁=C₂V₂)
Molarność (M=n/V)
pH Bufor (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masa → Mole
Stężenie % → M
ppm → mg/L
Temperatura C↔F↔K

Formuły zweryfikowane: IUPAC Gold Book ↗, DOI ↗

📊 Bazy widm spektroskopowych MolGod_SPECDB_3
📋 Generator protokołu laboratoryjnego MolGod_PROTOCOL_1

Protokół wygenerowany na podstawie: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generator etykiety (QR) MolGod_LABEL_1
1-Hexanol• Hexyl alcohol / Hexan-1-ol• IUPAC: hexan-1-ol• CAS: 111-27-3• EC: 203-852-3• Wzór: C6H14O• Masa: 102.17 g/molUWAGAZwroty wskazujące rodzaj zagrożenia (H):H302: Działa szkodliwie po połknięciuP210: Przechowywać z dala od źródeł ciepła, gorących powierzchni, źródełiskrzenia, otwartego ognia i innych źródeł zapłonu. Nie palićP264: Dokładnie umyć ręce po użyciuAnhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Wykres radarowy drug-likeness (Lipinski Ro5 / Veber). Strefa zielona = zgodność z kryteriami.

Dane predykcyjne — właściwości obliczone in silico (SMILES/RDKit). Nie zastępują badań klinicznych. Nie używaj do oceny leków bez weryfikacji eksperymentalnej.

MW102.2LogP2HBD1HBA1RotB4TPSA20.2 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=102)✗ REOS (MW=102)✗ Lead-like Ro3 (RotB=4)
WłaściwośćWartośćOcena
Wchłanianie (GI)wysokie✓
Przepuszczalność BBBtak (przenika)
Biodostępność (Daina 2017)
55%
Profil CYP450CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alerty PAINS0✓
Alerty Brenka0✓
pKa (pH 7.4)7 (heuristic)
hERG (kardiotoks.)✓ nie
P-gp substrat—
Ames mutagenność✓ nie
DILI (wątrobok.)—
LogS (rozp. wod.)—
Źródła (metodologia ADMET)
  1. 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.
  2. 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.
  3. 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.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. 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.
  6. 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.
  7. 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.
  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.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. 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.
  11. 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.
  12. 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.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. 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.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. 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
  22. 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
  23. 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
  24. 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
  25. Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251
  26. (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
  27. 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
  28. 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
  29. 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
  30. (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
  31. Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144
  32. (2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
  33. 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
  34. 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
  35. 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
  36. (0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001
  37. (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
  38. Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. [DOI ↗]
  39. 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 ↗]
  40. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  41. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  42. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  43. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  44. 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 ↗]
  45. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  46. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  47. 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.
  48. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  49. 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. ↗
🧪 Asystent przygotowania roztworu (Smart Prep) MolGod_PREP_2

Wpisz co chcesz przygotować — wygeneruję SOP

Przykłady poniżej — kliknij żeby wstawić:
Gotowe przepisy:
📚 Przegląd literatury naukowej — CAS 111-27-3MolGod_LITHUB_MAIN
⭐ Najważniejsze odkrycia (literatura naukowa) 12 publikacji
🏆 CAS 111-27-3 — multi-criteria ranking (W12): 30% cytowania · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    et al. (2011) · Journal of Experimental Botany
    Dlaczego ważne: Open access
    SCORE 9.46 Mechanizm Citations: 58 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2023) · Acta Crystallographica Section E Crystallographic Communications
    Dlaczego ważne: Aktualna (2023) · open access
    SCORE 8.55 Mechanizm Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2017) · Food Chemistry
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 6.93 Analityka Citations: 21 DOI ↗ PubMed ↗
  4. #4
    et al. (2015) · Acta Crystallographica Section E Crystallographic Communications
    Dlaczego ważne: Open access
    SCORE 6.78 Mechanizm Citations: 2 Open Access DOI ↗ PubMed ↗
  5. #5
    Zhijie Weng; Yongyong Zheng; Jianqi Li (2015) · Chemical Biology & Drug Design
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 6.23 Mechanizm Citations: 5 DOI ↗ PubMed ↗
  6. #6
    Zoltán Kupihár, Zoltán Schmél, Lajos Kovács (2000) · Molecules
    Dlaczego ważne: Open access
    SCORE 4.48 Mechanizm Citations: 2 Open Access DOI ↗
  7. #7
    M.K. Kumaran, George C. Benson (1983) · The Journal of Chemical Thermodynamics
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 4.29 Mechanizm Citations: 26 DOI ↗
  8. #8
    et al. (2011) · Parasitology International
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 3.91 Mechanizm Citations: 15 DOI ↗ PubMed ↗
  9. #9
    Thashree Marimuthu; Muhammad D. Bala; Holger B. Friedrich (2008) · Acta Crystallographica Section E Structure Reports Online
    Dlaczego ważne: Open access
    SCORE 3.15 Mechanizm Citations: 1 Open Access DOI ↗ PubMed ↗
  10. #10
    (2000)
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 2.23 Mechanizm Citations: 2 PubMed ↗
  11. #11
    USE OF 3-MERCAPTO-3-METHYL-HEXAN-1-OL FUR USE AS MALODOR STANDARD
    et al. (2007)
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0.8 Analityka
  12. #12
    Dlaczego ważne: Wybrane przez multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 0 Analityka DOI ↗
🔬 HPLC — metody i parametry — CAS 111-27-3MolGod_HPLCHUB_MAIN
📈 Gradient HPLC — optymalizator (LSS) SZABLON

Gradient oparty na PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

  • Kolumna: C18
  • Bufor: phosphate
  • Przepływ: 1 mL/min
  • logP: 2 (PubChem XLogP3)
  • Rampa: 21% → 95% B, 15 min
  • Całkowity czas analizy: 28 min
t (min) %A %B flow (mL/min) Komentarz
0 79 21 1 start (równowaga)
2 79 21 1 koniec hold init
17 5 95 1 koniec rampy LSS
22 5 95 1 mycie kolumny
23 79 21 1 powrót do init
28 79 21 1 reekwilibracja
📚 Naukowe referencje (Chicago Author-Date)
  1. 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).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. 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.
  4. 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.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. 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.
  7. 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 ↗]
  8. 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).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. 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

📐 Wymiary kolumny — kalkulator van Deemter N=12,466

Wzór: 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).

Wymiary150 × 4.6 mm, 5 µm
Płyty teoretyczne (N)12,466
N przy u_opt12,500
HETP (obecna)12.032 µm
HETP min12 µm
Prędkość liniowa (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Ciśnienie wsteczne (ΔP)42.1 bar
Czas analizy (mart-vol)2.49 min
📚 Naukowe referencje (Chicago Author-Date)
  1. 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.
  2. 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).
  3. 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.
  4. 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.
  5. 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).
  6. 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.
  7. 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).
  8. 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.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

🧪 Faza ruchoma — macierz kompatybilności MISCIBLE
Składnik Nazwa UV cutoff (nm) P' Detektory
Rozp. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Rozp. Water 190 10.2 UV, MS, ELSD, RID, FLD
Bufor Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detektor: UV — kompatybilny z oboma rozpuszczalnikami.

📚 Naukowe referencje (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. 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
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. 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
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. 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
  8. 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
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

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

Kompletny przewodnik po metodzie HPLC Recenzowane

Scenariusze specyficzne dla cząsteczki, rozwiązywanie problemów i odniesienia literaturowe

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 λmax
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
2
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.

Prawdziwy problem chemika

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Jak to rozwiązujemy

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

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

3

Consumption Calculator

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Kalkulator interaktywny

Deep Education

Zrozumieć chemię fazy ruchomej

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 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.

1. Solwenty — ACN vs MeOH

—
Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika——
Total/quarter——

2. Kolumna — z guard vs bez

—
Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj—
Main column lifetime2000 inj500 inj
Columns / quarter——
Guards / quarter——
Downtime wymiany (h)——
Total/quarter——

3. Method development — SOP vs scratch

—
Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 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/sample5 min23 min
Samples/8h shift——
Shifts potrzebnych——
Koszt pracy——
Savings——
Total annual savings: —

Najczęściej zadawane pytania

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

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: 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

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

Gradient Problem From The Lab

Optymalizacja nachylenia gradientu (dG)

Your impurities co-elute in a narrow 5-8 min window. The 30 min runtime is too long. How to use Snyder-Dolan LSS for optimisation?

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 endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
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 kw − 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.

Najczęściej zadawane pytania

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

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

Source: Snyder Seminar

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

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

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

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

C

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

Najczęściej zadawane pytania

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

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 (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

Detection Gotcha

First method — how do you know where to start?

Widzisz HPLC z 5 tabletkami na ekranie: Method · Sequence · Sample · Diagnosis · Service. Klikasz Method — "No method loaded". Co teraz?

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja 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.

Validation Reality Check

DAD drift podczas 16h sequence

Baseline drift 15 mAU/h. 150 injections in the sequence, with a 7% bias for the peaks towards the end. How to eliminate it?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% 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 (Rs) &geq; 2.0
  • Tailing factor (Tf) &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

Najczęściej zadawane pytania

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

Source: USP Online

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

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

Prep Mistakes That Ruined The Run

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Sample Prep Protocol

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

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

Analiza powypadkowa — prawdziwe historie porażek Wnioski

Prawdziwe wpadki chemików — co się stało, co pomogło, czego unikać.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Co się stało:

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5
Co się stało:

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

💡 Lekcja:

ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

Ask about this method

Cześć — jestem wytrenowany na wszystkich scenariuszach, FAQ i literaturze dla tej metody. Zapytaj mnie o cokolwiek.

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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)
Ta sama kategoria · Ta sama kategoria produktu
PPG (400/700/1000/2000/3000/4000)
Ta sama kategoria · Ta sama kategoria produktu
1,1′-Oxydi-2-propanol
Ta sama kategoria · Ta sama kategoria produktu
🧪
N-Hexyl alcohol
Ta sama kategoria · Ta sama kategoria produktu
📄 Certyfikaty Analiz (CoA) CAS 111-27-3 brak MolGod_COA_2

Brak certyfikatów dla tego produktu w bazie.

📚 Naukowe referencje (Chicago Author-Date) — kliknij aby rozwinąć

Standardy zarządzania batchami i certyfikacji laboratoryjnej — 13 niezależnych źródeł (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. 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
  2. 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
  3. 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
  4. 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
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
  8. 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)
  9. 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 ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
  12. 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
  13. 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

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📜 Patenty (publiczne metadane) brak danych MolGod_PATENT_2

Aktualnie nie znaleziono publicznych metadanych patentowych dla tej substancji w Crossref / OpenAlex. Dane uzupełnimy automatycznie po odświeżeniu cache (24h).

📚 References (Chicago Author-Date) — click to expand
  1. Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01.
  2. Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01.
  3. 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.
  4. 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
  5. 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
  6. 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
  7. 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
  8. Christian Wohlfarth. (2017). "Refractive index of hexan-1-ol". Optical Constants. https://doi.org/10.1007/978-3-662-49236-9_251
  9. (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
  10. 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
  11. 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
  12. 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
  13. (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
  14. Zoltán Kupihár, Zoltán Schmél, Lajos Kovács. (2000). "6-S-Trityl-mercapto-hexan-1-ol". Molecules. https://doi.org/10.3390/m144
  15. (2000). "Enantiomeric synthesis of (3R)-3-amino-5-methyl-2-oxo-hexan-1-ol hydrochloride from cyclohexylideneglyceraldehyde".
  16. 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
  17. 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
  18. 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
  19. (0). "Characterization and Preferential Solvation of the Hexane/Hexan-1-ol/Methylbenzoate Ternary Solvent". https://doi.org/10.1021/jp044448o.s001
  20. (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
  21. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  22. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  23. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  24. 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.
  25. 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.
  26. 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.
  27. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  28. 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.
  29. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
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Bibliografia (rozszerzona) (3)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_02_01. link [dostep: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "1-Hexanol.". https://doi.org/10.31003/uspnf_r8277_10101_01. link [dostep: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ 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 [dostep: 2026-09-23] CC0 (metadata)
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📚 REFERENCJE (Bibliografia zbiorcza, Chicago Author-Date) 122 items

Wszystkie źródła naukowe cytowane w akordeonach powyżej dla CAS 111-27-3. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Bazy danych naukowych

  1. 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.
  2. 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/.
  3. 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.
  4. 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.

📐 Standardy / Wytyczne

  1. 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.
  2. 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.
  3. 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.
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  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.

📖 Książki

  1. 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.
  2. 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.
  3. 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.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Artykuły naukowe (peer-reviewed)

  1. 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.
  2. 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.

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