Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical

N-Hexane

n-Hexane

CAS 110-54-3 EC 203-777-6 C6H14 Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product Namen-Hexane
Other Namesn-Hexane
CAS No.110-54-3
EINECS No.203-777-6
MFC6H14
Molecular weight86.18
Purity≥99.0%
AppearanceColorless, transparent and highly volatile liquid
Density0.659 g/cm³
Melting point-95.3 °C
Boiling point68.7 °C
Solubility-22 °C

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 GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard GHS pictogram GHS09 — Hazardous to the environment

Danger

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

  • H225 Highly flammable liquid and vapour
  • H361f Suspected of damaging fertility
  • H304 May be fatal if swallowed and enters airways
  • H336 May cause drowsiness or dizziness
  • H373 May cause damage to organs through prolonged or repeated exposure
  • H315 Causes skin irritation
  • H411 Toxic to aquatic life with long lasting effects
Precautionary statements (1)
  • P203 Obtain, read and follow all safety instructions before use

European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." 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

Drum180 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
N-Hexane
N-Hexane
N-Hexane
N-Hexane
N-Hexane

n-Hexane (Hexane) Food grade / Industrial grade / Chromatography pure full series supplier | Provides solutions for vegetable oil extraction, rubber chemical industry, polymer reactions, precision cleaning, chromatographic analysis, etc.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional chemical supplier in China, strictly adheres to all national laws and regulations regarding the management of hazardous chemicals. We are committed to providing our customers with high-quality, stable and reliable n-Hexane products. We emphasize its core value as an efficient, low-toxicity, and lowest-boiling-point straight-chain alkanol solvent. At the same time, safety, compliance, and sustainability are placed at the top of our operational priorities. 

Product Introduction 

Hexane (n-Hexane) is a colorless and transparent liquid with a high degree of volatility and a slight smell of gasoline. Its molecular formula is C₆H₁₄ and its molecular weight is 86.18. As one of the simplest straight-chain saturated hydrocarbons (alkanes), n-Hexane, due to its excellent non-polar solubility, extremely low boiling point, moderate toxicity and price advantage, has become an indispensable key solvent in fields such as vegetable oil extraction, rubber chemistry, polymer reactions, precision cleaning and chromatographic analysis. However, its neurotoxicity must be strictly prevented during operation.

The core value of n-hexane lies in its outstanding non-polar solubility, extremely fast evaporation rate, high purity, and relatively economical cost.

Efficient extraction of vegetable oils (the main application field):

Extraction solvent: It is the preferred solvent for industrial extraction of vegetable oils such as soybeans, rapeseeds, peanuts, and corn germ. It has strong oil solubility, good selectivity, and a low boiling point, making it easy to recover, which can significantly increase the oil yield and economic benefits. In this field, food-grade n-hexane must be used, strictly complying with food safety national standards.

Extraction of flavor and fragrance: Also used for the extraction of effective components such as natural fragrances and plant essential oils.

Rubber and adhesive industry:

Key solvent: It is an important solvent for the production of rubber adhesives (such as shoe adhesives, polyurethane adhesives), universal adhesives, pressure-sensitive adhesives, etc., providing rapid drying and good bonding performance.

Rubber processing: Used for bonding, cleaning, and some processing aids of rubber products.

Polymer reactions and chemical synthesis:

Polymer solvent: In the solution polymerization process of polyethylene and polypropylene, it serves as an inert reaction solvent and diluent.

Organic synthesis: Used as a medium for organic reactions or for the synthesis of chemicals such as adipic acid.

Precision industry and electronic cleaning:

Cleaning agent: High-purity (food grade) n-hexane, due to its rapid evaporation and no residue characteristics, is used for cleaning in the manufacturing processes of precision optical components, electronic parts, and liquid crystal panels, removing grease and contaminants.

Coatings, inks, and degreasers:

Fast-drying diluent: Used in the formulation of certain fast-drying coatings and inks.

Degreasing cleaning: Used for the degreasing of metal parts and mechanical equipment surfaces.

Research, chromatographic analysis, and detection:

Chromatographic solvent: Chromatographically pure n-hexane is a commonly used mobile phase and sample diluent in gas chromatography (GC) and high-performance liquid chromatography (HPLC) analyses, especially suitable for the analysis of pesticide residues, lipid components, etc. General laboratory solvent: Used for various physical and chemical tests and experiments.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Delivery&Payment method

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Frequently asked

In what packaging is n-Hexane shipped?

Standard formats are Drum (180 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for n-Hexane?

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

🧬 3D Molecule Visualizer
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3D model Hexane, CAS 110-54-3, molecular formula C6H14, molar mass 86.18 g/mol

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 110-54-3MolGod_PROPHUB_MAIN
📊 Physicochemical properties

Quick Reference

Formula: C6H14
MW: 86.18 g/mol
CAS: 110-54-3

Detailed Properties

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

Property Value Unit Conditions Source
Refractive Index (nD) 1.3749 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 Advanced Properties

Chemical Identifiers

SMILES: CCCCCC

Data sources: Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

Last updated: unconfirmed

Chemical Overview: HexaneMolGod_OVERVIEW_1
Molecular formulaC6H14[1]
Molecular weight86.18 g/mol[1]
Melting point-95.32 °C[1][2][3]
Boiling point68.73 °C (760 mmHg)[1][2][3]
Density0.6606 g/cm³[1][2]
LogP (lipophilicity)3.9[1]
IUPAC namehexane[1]
SMILESCCCCCC[1]
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]

Synonyms: HEXANE · n-Hexane · 110-54-3 · Skellysolve B · Esani

Data sources: PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
Last updated: 2026-09-21

📚 Scientific references (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Molecular formula · Molecular weight · Melting point · Boiling point · Density · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey
  2. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. dotyczy: Melting point · Boiling point · Density
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Melting point · Boiling point

SCIENTIFIC RESEARCH

[1]Europe PMC2026
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
[2]Europe PMC2026
et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059
[3]Europe PMC2026
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn
[4]Europe PMC2026
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
[5]Europe PMC2026
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
[6]Europe PMC2026
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
[7]Europe PMC2026
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-02
[8]Europe PMC2026
et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-02
📚 Scientific references (Chicago Author-Date) 20 refs · 2 baz

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

Sources: db:Europe PMC (19) · db:arxiv (1)

  1. db:Europe PMC et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
  2. db:Europe PMC et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8
  3. db:Europe PMC et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
  4. db:Europe PMC et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
  5. db:Europe PMC et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
  6. db:Europe PMC et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
  7. db:Europe PMC et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
  8. db:Europe PMC et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z
  9. db:Europe PMC et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f
  10. db:Europe PMC et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333
  11. db:Europe PMC et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274
  12. db:Europe PMC et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119
  13. db:Europe PMC et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j
  14. db:Europe PMC (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199
  15. db:Europe PMC et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
  16. db:arxiv R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al.. (2025). "In Vitro Antibacterial activity of hexane, Chloroform and methanolic extracts of different parts of Acronychia pedunculata grown in Sri Lanka". arXiv (2506.13121v1). https://doi.org/10.21474/ijar01/1364
  17. db:Europe PMC et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1
  18. db:Europe PMC (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443
  19. db:Europe PMC et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11
  20. db:Europe PMC et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899
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
110-54-3
Molecular formula
C6H14
Molar mass
86.18 g/mol
IUPAC name (EN)
hexane
SMILES
CCCCCC
InChIKey
VLKZOEOYAKHREP-UHFFFAOYSA-N
📚 Scientific literature (20 articles)MolGod_LITSCI_1
Filter:
Sort:
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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
68.8
Temp. topnienia
-95.2
Density
0.66

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

🔍 External identifiersMolGod_EXTID_1
13 of 16 ID systems81%
DatabaseIdentifierActions
CAS Registry Number110-54-3Open →
PubChem CID8058[1]Open →
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]Open →
InChIInChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3[1]
SMILESCCCCCC[1]
EC Number203-777-6[2]Open →
ChEMBLCHEMBL15939[3]Open →
KEGG CompoundC11271Open →
HMDBHMDB0029600Open →
ChemSpider7767[4]Open →
UNII (FDA)2DDG612ED8Open →
NSC Number (NCI)68472Open →
WikiData QIDQ150440Open →

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

📚 Scientific references (Chicago Author-Date) (4 sources)
  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
📡 Spectroscopy — CAS 110-54-3MolGod_SPECHUB_MAIN
📊 Spectroscopic spectra databases — inline data 9 sources MolGod_SPECDB_2

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.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Click to load spectrum
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Click to load spectrum
🔗 Source
points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Click to load spectrum
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
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points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Click to load spectrum
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Reference source — no public API. Open in an external database:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Reference source — no public API. Open in an external database:

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

Reference source — no public API. Open in an external database:

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

Reference source — no public API. Open in an external database:

🔗 DOAJ →
📚 DOAJ — doaj.org
🔬 Interactive spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Data retrieved live from multiple sources (priority chain). JCAMP-DX / CSV / PNG available for download under each spectrum. ⓘ Single source ★★☆☆☆

IR — Fourier-transform infrared

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MS — Mass spectrometry (EI 70eV)

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Structural propertiesMolGod_STRUCT3D_1

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❓ Frequently asked questions (3)MolGod_FAQ_1
What is 110-54-3?
110-54-3 (CAS 110-54-3) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Helpful?
What is the CAS number of 110-54-3?
The CAS number for 110-54-3 is 110-54-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Helpful?
How should 110-54-3 be stored?
110-54-3 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.

Source: PubChem, National Library of Medicine (NIH). CID: 8058

🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

Enter the Hexane concentration in any unit — the rest will be calculated automatically.

MW: 86.18 g/mol · IUPAC Gold Book ↗

⚗️ Conversion formulas + citations (per formula)
ConversionFormulaAccuracySource
% (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)
📚 Bibliography (8 authoritative sources)
  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
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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🔬 Purity Check Guide Quality control

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🛡️ Safety — CAS 110-54-3MolGod_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).

⚠️ Danger
GHS02 — Flammable
GHS02 Flammable
GHS07 — Irritant / harmful
GHS07 Irritant / harmful
GHS08 — Health hazard
GHS08 Health hazard
GHS09 — Environmental hazard
GHS09 Environmental hazard

🚨 Hazard statements (H)

  • H225 — Highly flammable liquid and vapour
  • H361f — Suspected of damaging fertility
  • H304 — May be fatal if swallowed and enters airways
  • H336 — May cause drowsiness or dizziness
  • H373 — May cause damage to organs through prolonged or repeated exposure
  • H315 — Causes skin irritation
  • H411 — Toxic to aquatic life with long lasting effects

🛡 Precautionary statements (P)

  • P203 — Obtain, read and follow all safety instructions before use

✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 601-037-00-0.

Reference (Chicago): European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." 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.

📚 Consolidated scientific references — Chicago Author-Date 10 sources

References collected from all Safety Hub tabs. CAS: 110-54-3 · 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, Regulations
  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

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).

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 CHEMBL15939 ↗

🚚 Transport classification (ADR / IATA / IMDG) UN 1208
UN Number
UN 1208
Hexanes
Transport classification per ADR / UN Model Regulations (UN number, class and packing group above). Verify the ADR/IMDG/IATA edition in force on the date of shipment.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Road Transport

Class:
3
Packing Group:
II
Shipping name:
Hexanes
📅 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
Hexane
Formula
C6H14
logP (XLogP3)
3.90
Mass (g/mol)
86.18
Polarity
Hydrophobic (non-polar)

⚠️ HSP estimate (literature / group contribution). Indicative data — does not replace experimental studies.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7..

Solvent Compat. Ra Visual GC-MS HPLC Applications References
Water (H₂O)0.013 g/L (pomiar)45.2
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Poor21.4
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Poor25.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone− Poor12.6
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Poor19.0
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− Poor20.5
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF− Poor10.5
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)− Poor11.0
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Avg.8.7
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane+ Good0.0
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene+ Good6.7
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 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)
  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
Solubility theory (applied in compatibility prediction):
  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) + Ra formula.
  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 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 110-54-3 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
1 3 0
Health: 1/4
Flammability: 3/4
Reactivity: 0/4
Per NFPA 704 / calculated from H-codes

Check whether Hexane 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
Dilution (C₁V₁=C₂V₂)
Molarity (M=n/V)
pH Buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Mass → Moles
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Verified formulas: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopic Databases MolGod_SPECDB_3
📋 Laboratory protocol generator MolGod_PROTOCOL_1

Protocol generated based on: GHS SDS, Aldrich Lab Guide ↗

🏷️ Label generator (QR) MolGod_LABEL_1
Hexane• n-Hexane / Skellysolve B• IUPAC: hexane• CAS: 110-54-3• EC: 203-777-6• Formula: C6H14• Mass: 86.18 g/molDANGERGHS HAZARD STATEMENTS:H225 H361f H304 H373 H315 H336 H411P203: Obtain, read and follow all safety instructions before useFOR LABORATORY USE ONLY!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
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.

MW86.2LogP3.9HBD0HBA0RotB3TPSA0 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=86)✗ REOS (MW=86)✗ Lead-like Ro3 (LogP=3.9)
PropertyValueRating
Absorption (GI)high
BBB permeabilityyes (crosses)
Bioavailability (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS alerts0
Brenk alerts0
pKa (pH 7.4)
hERG (cardiotox.)✓ no
P-gp substrate
Ames mutagenicity✓ no
DILI (hepatotox.)
LogS (aq. solub.)
Sources (ADMET methodology)
  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. et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
  22. et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8
  23. et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
  24. et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
  25. et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
  26. et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
  27. et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
  28. et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z
  29. et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f
  30. et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333
  31. et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274
  32. et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119
  33. et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j
  34. (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199
  35. et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
  36. R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al.. (2025). "In Vitro Antibacterial activity of hexane, Chloroform and methanolic extracts of different parts of Acronychia pedunculata grown in Sri Lanka". arXiv (2506.13121v1). https://doi.org/10.21474/ijar01/1364
  37. et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1
  38. (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443
  39. et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11
  40. et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899
  41. 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 ↗]
  42. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  43. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  44. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  45. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  46. 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 ↗]
  47. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  48. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  49. 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.
  50. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  51. 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.
Stability & Shelf Life Advisor Arrhenius
Methodology: Arrhenius equation k = A·exp(-Ea/RT). Cite: Connors KA et al. 1986 · ICH Q1A(R2)

Enter the storage conditions → the Arrhenius algorithm will predict the remaining concentration, half-life, and usage recommendation.

Visual signs of degradation:
❄️ Storage recommendations
Temperature:
15-25°C
Light:
Ambient
Container:
Metal drum / glass bottle
Incompatible:
Oxidizers
🧪 Solution preparation assistant (Smart Prep) MolGod_PREP_2

Enter what you want to prepare — I'll generate an SOP

Examples below — click to insert:
Preset recipes:
📚 Scientific literature overview — CAS 110-54-3MolGod_LITHUB_MAIN
⭐ Key findings (scientific literature) 20 publications
🏆 CAS 110-54-3 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    et al. (2025) · 3 Biotech
    Why it matters: Recent (2025) · open access
    SCORE 9.15 Mechanism Citations: 4 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2025) · Chemical Science
    Why it matters: Recent (2025) · open access
    SCORE 8.48 Industrial Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2024) · Foods
    Why it matters: Recent (2024) · open access
    SCORE 8.06 Mechanism Citations: 3 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2026) · Organic Letters
    Why it matters: Recent (2026) · open access
    SCORE 7.95 Mechanism Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2026) · Chemical Science
    Why it matters: Recent (2026) · open access
    SCORE 7.85 Mechanism Open Access DOI ↗ PubMed ↗
  6. #6
    Yingyi Lin; Yong Wang; Ying Li (2025) · Food Chemistry: X
    Why it matters: Recent (2025) · open access
    SCORE 7.68 Mechanism Citations: 2 Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2026) · Applied Microbiology and Biotechnology
    Why it matters: Recent (2026) · open access
    SCORE 7.05 Mechanism Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Chemical Science
    Why it matters: Recent (2026) · open access
    SCORE 7.05 Mechanism Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2026) · ADMET and DMPK
    Why it matters: Recent (2026) · open access
    SCORE 7.05 Mechanism Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Journal of Advanced Pharmaceutical Technology & Research
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Pharmacology Open Access DOI ↗ PubMed ↗
  11. #11
    et al. (2026) · Scientific Reports
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026) · Food Science & Nutrition
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  13. #13
    et al. (2026) · Scientific Reports
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · RSC Advances
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · In Silico Pharmacology
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  16. #16
    R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al. (2025) · arXiv (2506.13121v1)
    Why it matters: Recent (2025) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗
  17. #17
    et al. (2026) · Pharmaceutics
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  18. #18
    et al. (2026) · ACS Materials Letters
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  19. #19
    Marvie Hamel Darbandi; Leslie Michelle M. Dalmacio (2026) · Acta Biochimica Polonica
    Why it matters: Recent (2026) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  20. #20
    et al. (2025)
    Why it matters: Recent (2025) · open access
    SCORE 6.25 Pharmacology Open Access DOI ↗ PubMed ↗
🔬 HPLC — methods & parameters — CAS 110-54-3MolGod_HPLCHUB_MAIN
🔬 HPLC/GC methods (1 method)
📄
Remediation of zearalenone mycotoxin contamination in rumen fluid by phytochemical compounds of Zataria multiflora
HPLC-FLDIranian Journal of Veterinary Research202290% ✓OAResearch method (specificity, robustness)
Column: C18, 19 x 100 mm, 3.5 μm
Phase: used for separation was included of water (A) and acetonitrile supplemented with…
Detection: UV 330 nm
Flow: 4.00 mL/min
Temp.: 20.0 °C
Inj.: 100 μL
Shah-Vardi M, Nazaryanpour E, Nejad-Ebrahimi S, Farzaneh M. Remediation of zearalenone mycotoxin contamination in rumen fluid by phytochemical compounds of Zataria multiflora. Iranian Journal of Veterinary Research. 2022;23:302-309. doi:10.22099/IJVR.2022.39561.5746
Background: Zearalenone (ZEA), which is one of the most prevalent wheat and corn seeds mycotoxins causes acute and chronic toxicities in ruminants, poultry, and aquatic animals. Among commercial toxin binders, only a few active charcoals have the significant ability to adsorb ZEA contamination; nevertheless, active charcoal is not considered a sound additive by the feed industry. Aims:This study aimed to screen and identify the ZEA-degradation compounds of the Zataria multiflora (Shirazi thyme) in the cattle rumen fluid. Methods: In this investigation, essential oil and different extracts (n-hexane, ethyl acetate, and methanol) of the aerial part of Shirazi thyme (at three concentrations of 0.5, 1, and 2 mg/ml) were screened to reduce ZEA contamination conditions (2 µg/ml) in rumen fluid. ZEA-content was analyzed by high-performance liquid chromatography (HPLC) with a fluorescence detector. In addition, Shirazi thyme phytochemical compounds responsible for eliminating ZEA were localized by HPLC-based activity profiling and then identified by mass spectrometry (LC-MS). Results:Both n-hexane and methanol extracts of Z. multiflora, considerably remediated ZEA (63-78%) from rumen fluid. According to HPLC-based activity profiling of Z. multiflora extract and LC-MS analysis, two triterpene compounds, including ursolic and oleanolic acids were introduced as ZEA degradation agents. Conclusion: Z. multiflora could be recommended as a new botanical source, and ursolic and oleanolic acids could be introduced as new phytochemical compounds that degrade ZEA.
Metabolite profilingShirazi thymeTriterpenesZearalenone degradation
📈 Method Validation (ICH Q2)

No validation data. Contact the method author.

Parameters per: ICH Q2(R2) ↗

🔧 Troubleshooting HPLC/GC
Broad peaks / tailing
Causes: Worn column, wrong mobile-phase pH, column overload, dead volume
Solution: Replace the column, check buffer pH (±0.2), reduce injection volume, check fittings
Baseline drift
Causes: Contaminated mobile phase, gradient issues, unstable temperature
Solution: Degas the phase, filter 0.22 µm, stabilise column temperature, flush the system
No peak
Causes: Wrong wavelength, analyte does not elute, thermal decomposition, wrong phase
Solution: Check λmax, extend the gradient, lower the temperature, change the mobile phase
Ghost peaks
Causes: System contamination, carry-over, contaminated vials
Solution: Clean the system (MeOH/H₂O), use new vials, inject a blank
Low recovery
Causes: Adsorption to walls, insufficient extraction, decomposition
Solution: Add IS, silanise glassware, optimise extraction, check stability

Sources: Snyder, Kirkland & Dolan ↗, Waters ↗

Complete HPLC Method Guide Peer-Reviewed

Molecule-specific scenarios, troubleshooting, and literature references

Molecular Predictor

Predicted parameters for this molecule (CAS 110-54-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
10.95 min
Range: 7.67 – 14.24
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
= 5.802 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.

Real Chemist Problem

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

How We Solve This

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

4

Shopping List

One-click add to cart

Interactive Calculator

Deep Education

Understanding Mobile Phase Chemistry

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:

Frequently Asked Questions

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

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

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=86.18, CAS 110-54-3) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

Rt shift between days (±0.3 min)

Every morning the first 5 injections have Rt 8.2 min. Then 8.5 min. Then 8.2 again the next day. Why?

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.

Frequently Asked Questions

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla hexane (logP=) → szacunkowe Rt=— 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

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?

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

Frequently Asked Questions

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

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

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=86.18 (CAS 110-54-3) use a standard C18 100 Å column.

Source: Phenomenex Guide

Detection Gotcha

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

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

Change control: transfer the method to a new HPLC

The old Agilent 1100 is due for replacement. New Waters Arc. How to run transfer validation without a repeat full validation?

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

Frequently Asked Questions

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 hexane (CAS 110-54-3) 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

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

Source: USP Online

Prep Mistakes That Ruined The Run

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

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

Forensic Fix — real failure stories Lessons learned

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

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5
What happened:

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.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
What happened:

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.

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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 110-54-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
🧪
Ethyl ether
Ta sama kategoria · Ta sama kategoria produktu
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LABSA 96%
Ta sama kategoria · Ta sama kategoria produktu
Perchloroethylene (PCE)
Ta sama kategoria · Ta sama kategoria produktu
Toluene
Ta sama kategoria · Ta sama kategoria produktu
Phthalic anhydride (MA)
Ta sama kategoria · Ta sama kategoria produktu
📄 Certificates of Analysis (CoA) CAS 110-54-3 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).

  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
📈 UV-VIS spectrum predictor (200-400 nm) λmax 200 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400200 nmA = ε·c·lA / Aₘₐₓ (%)
Compoundn-Hexane (UV cutoff)
λmax200 nm
λmin
εmax (M⁻¹·cm⁻¹)
Solvent (query)water
Solvent (reference)self
Concentration (M)1e-4
Path length (cm)1
Curve FWHM30 nm

Model: Gaussian curve centered at λmax, scaled with the Beer-Lambert law A = ε · c · l. Transmittance T = 10^(-A) · 100%.

📚 Scientific references (Chicago Author-Date)
  1. et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392 [DOI]
  2. et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8 [DOI]
  3. et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866 [DOI]
  4. et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w [DOI]
  5. et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25 [DOI]
  6. et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g [DOI]
  7. et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI]
  8. et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z [DOI]
  9. et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f [DOI]
  10. et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333 [DOI]
  11. et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274 [DOI]
  12. et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119 [DOI]
  13. et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j [DOI]
  14. (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199 [DOI]
  15. et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g [DOI]
  16. et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1 [DOI]
  17. (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443 [DOI]
  18. et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11 [DOI]
  19. et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899 [DOI]
  20. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  21. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  22. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  23. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  24. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  25. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  26. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  27. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  28. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  29. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  30. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  31. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  32. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  33. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  34. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  35. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 The λmax = 200 nm value comes from a database/literature. No independent cross-confirmation (NIST / CrossRef / PubChem) — cross-verification unavailable.

REST: /wp-json/molgod/v1/spectra/uv-vis/110-54-3?solvent=water&path_length_cm=1

☣️ Toxicity (LD50 / LC50) Not classifiedMolGod_LD50_1
LD50
25000 mg/kg[1]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Practically nontoxic[2][3]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

Source: RTECS MN9275000; Smyth et al. 1962, AIHA J. (1962). CAS 110-54-3.

LD50/LC50 data are for guidance only; they do not replace the safety data sheet (SDS) or expert toxicological assessment. GHS classification for the oral route (mg/kg bw) per UN GHS, 10th rev. 2023, Annex 1 §3.1.1.

Bibliography (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  3. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Further sources (methodology, not cited directly):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per IARC carcinogenicity classification criteria Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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Data from PubChemSource: PubChem (NIH) · ChEMBL
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 121 items

All scientific sources cited in the accordions above for CAS 110-54-3. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Scientific databases

  1. NIST. n.d. NIST Chemistry WebBook: CAS 110-54-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=110-54-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 110-54-3. 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 110-54-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=110-54-3.

📐 Standards / Guidelines

  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.
  4. 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.
  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.

📖 Books

  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.

📄 Scientific articles (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.

🌐 Websites

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. 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.
  5. 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.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. 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.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  10. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  11. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  12. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  13. 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.
  14. 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.
  15. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  16. 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.
  17. 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.
  18. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  19. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  20. 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.
  21. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  22. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  23. 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.
  24. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  25. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
  26. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  27. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  28. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
  29. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
  30. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
  31. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
  32. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
  33. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
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