hexane

• ChemBase ID: 2482
• Molecular Formular: C6H14
• Molecular Mass: 86.17536
• Monoisotopic Mass: 86.10955045
• SMILES: CCCCCC
• Canonical SMILES: CCCCCC
• InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
• InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane
• IUPAC Traditional name: hexane
• Synonyms: n-Hexane, HPLC Grade; Hexanes, mixed isomers; n-Hexane, Spectrophotometric Grade; Hexanes, mixed isomers, ACS; Hexane; Hexane; Esani; Gettysolve-B; n-HEXANE; N-HEXANE 95%, ACS GRADE; N-HEXANE 95%, HPLC/SPECTRO GRADE; N-HEXANE 95%, GC GRADE; N-HEXANE 99%, CERTIFIED GRADE; Hexane Fraction; n-Hexane; Hexane; n-Hexane; n-Hexane, Environmental Grade; n-Hexane, anhydrous; 正己烷, HPLC级; 己烷, 异构体混合物; 正己烷, 光谱级; 己烷, 异构体混合物, ACS; 己烷分馏物; 正己烷; 己烷; 正己烷; 正己烷, 环境级; 正己烷, 无水

Database IDs

• CAS Number: 110-54-3; 92112-69-1
• EC Number: 203-777-6; 295-570-2
• MDL Number: MFCD02179311; MFCD00009520
• Beilstein Number: 1730733
• Merck Index: 144694
• PubChem SID: 24859348; 24861114; 46507914; 160965932; 24883762; 24867929; 24857835; 24848407; 24874634; 24874652; 24861590; 24874626; 24874622; 24854956; 24849627; 24856378; 24874637; 24874636
• PubChem CID: 8058
• CHEBI ID: 29021
• CHEMBL: 15939
• Chemspider ID: 7767
• DrugBank ID: DB02764
• Gmelin ID: 1985
• KEGG ID: C11271
• MeSH Name: n-hexane
• Unique Ingredient Identifier: 2DDG612ED8
• Wikipedia Title: Hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1311378
• LogD (pH = 7.4): 3.1311378
• Log P: 3.1311378
• Molar Refractivity: 29.4082 cm^3
• Polarizability: 11.829248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.02
• LOG S: -3.41
• Solubility (Water): 3.33e-02 g/l

PROPERTIES

Physical Property

• Solubility: 0.0095 mg/mL at 25 oC [MCAULIFFE,C (1966)]; 9.5 mg L^-1 in water
• Apperance: Colorless liquid; Liquid; Liquid, Distilled in Glass; Liquid, Mixture of 5 Isomers
• Melting Point: -95 °C (-139 °F); -95 °C(lit.); -95°C; -96.15 - -94.15°C (177 - 179 K)
• Boiling Point: 65-70°C; 66-70 °C; 68.45 - 69.05°C (341.6 - 342.2 K); 69 °C (156 °F); 69 °C; 69 °C(lit.); 69°C
• Flash Point: <-23°C(-9°F); -14.8 °F; -15 °F; -23°C(-9°F); -23°C(-9F); -26 °C; -26.0 °C
• Auto Ignition Point: 225 °C (447 °F); 234.0 °C; 453 °F
• Density: .6548 g mL^-1; 0.659; 0.659 g/mL at 25 °C(lit.); 0.66 at 20 °C (water = 1); 0.67; 0.67 g/mL at 20 °C
• Refractive Index: 1.375; 1.3750; 1.3795; n20/D 1.3745-1.3755; n20/D 1.375; n20/D 1.375(lit.); n20/D 1.376; n20/D 1.38
• Vapor Pressure: ~132 mmHg ( 20 °C); 124 mm Hg at 20 °C, 150 mm Hg at 24.8 °C; 17.60 kPa (at 20.0 °C); 256 mmHg ( 37.7 °C); 5.2 psi ( 37.7 °C)
• Vapor Density: ~3 (vs air); 2.97 (air = 1)
• Partition Coefficient: 3.764
• Absorption Wavelength: 200 nm; λ: 195 nm Amax: 1.0; λ: 195 nm Amax: 1.00; λ: 200 nm Amax: ≤0.70; λ: 200 nm Amax: 0.50; λ: 210 nm Amax: 0.20; λ: 210 nm Amax: 0.3; λ: 210 nm Amax: 0.30; λ: 220 nm Amax: 0.05; λ: 220 nm Amax: 0.1; λ: 220 nm Amax: 0.10; λ: 225 nm Amax: ≤0.10; λ: 230 nm Amax: 0.03; λ: 230 nm Amax: 0.05; λ: 240 nm Amax: 0.016; λ: 240 nm Amax: 0.02; λ: 250 nm Amax: ≤0.01; λ: 250 nm Amax: 0.005; λ: 250 nm Amax: 0.01; λ: 250-400 nm Amax: 0.01; λ: 260 nm Amax: 0.003; λ: 280-400 nm Amax: 0.005
• Hydrophobicity(logP): 3.90 [HANSCH,C ET AL. (1995)]
• Henry Constant: 7.6 nmol Pa^-1 kg^-1
• Viscosity: 294 μPa s
• Odor: Petrolic
• Heat Capacity: 265.2 J K^-1 mol^-1
• Std enthalpy of combustion: -4180–-4140 kJ mol^-1
• Std enthalpy of formation: -199.4–-198.0 kJ mol^-1
• Std molar entropy: 296.06 J K^-1 mol^-1
• Fluorescence: λex 200-600; λem 300-800 nm
• Transmittance: 200 nm, ≥20%; 210 nm, ≥50%; 220 nm, ≥20%; 225 nm, ≥75%; 225 nm, ≥80%; 250 nm, ≥95%; 250 nm, ≥98%

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MN9275000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1208; UN1208
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3YE
• Risk Statements: 11-38-48/20-51/53-62-65-67; 11-38-48/20-62-51/53-65-67; R:11-38-48/20-51/53-62-65-67; R11, R38, R48/20, R51/53, R62, R65, R67
• Safety Statements: 2-9-16-29-33-36/37-61-62; 36/37-61-62; 7/9-16-23-26-33-36/37-57-60-62; 9-16-29-33-36/37-61-62; S:9-16-29-33-61-36/37; S2, S16, S29, S33, S36/37
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• EU Index: 601-037-00-0
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  4

  2

  0
• LD50: 25 g kg^-1 (oral, rat)
• Explode Limits: 1.2–7.7%; 7.7 %
• GHS Hazard statements: 225, 304, 315, 336, 373, 411; H225-H304-H315-H336-H361f-H373-H411; H225-H304-H361-H373-H315-H336-H411
• GHS Precautionary statements: 210, 261, 273, 281, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P281-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1208 3/PG 2

Product Information

• Purity: (60+% n-hexane); ≥95%; ≥95% (GC); ≥95.0%; ≥95.0% (GC); ≥96.0%; ≥97%; ≥97.0% (GC); ≥98.0% (GC); ≥98.5% (sum of isomers, GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.7% (GC); 95%; 95% min; 95+%; 98.5+%; 99%
• Grade: absolute; ACS; analytical standard; anhydrous; B&J Brand (product of Burdick & Jackson); CHROMASOLV®; CHROMASOLV® Plus; for analysis of dioxins, furans and PCB; for HPLC; for luminescence; for preparative liquid chromatography; for protein sequence analysis; for residue analysis; for residue analysis ( of high-volatile halogenated hydrocarbons); for UV-spectroscopy; HPLC; JIS special grade; Laboratory Reagent; LC-MS CHROMASOLV®; P CHROMASOLV®; puriss.; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; spectrophotometric grade; TraceSELECT®
• Packaging: ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles
• Suitability: passes test for GC-MS of dioxins, furans, PCBs; passes test for reaction against H2SO4; passes test for suitability for LC-MS; suitable for 1000 per JIS; suitable for 300 per JIS; suitable for 3000 per JIS; suitable for 5000 per JIS; suitable for determination of dioxins; suitable for PCB analysis; suitable for residual phthalate analysis
• Evaporation Residue: <0.0001%; <0.0003%; <0.0005%; ≤0.0005%; ≤0.001%; ≤0.0015%
• Impurities: <0.001% water; <0.005% water(100 mL pkg); <0.01% water; <0.02% water; <0.020% water; ≤0.0001% thiophene; ≤0.0005% free alkali (as NH3); ≤0.0005% non volatile matter; ≤0.0005% non-volatile matter; ≤0.001% free acid (as CH3COOH); ≤0.001% non-volatile matter; ≤0.0015% non-volatile matter; ≤0.002% free acid (as CH3COOH); ≤0.005% aromatics (as benzene); ≤0.005% S-compounds (as S); ≤0.005% sulfur compounds (as S); ≤0.01% aromatic substances (as C6H6); ≤0.01% water; ≤0.01% water (Karl Fischer); ≤0.02% water (Karl Fischer); ≤0.05% water; ≤1 ppm higher-boiling impurities (GC); ≤5 ng/L suitability for residue analysis; ≥96% n-hexane (GC); thiophene, in accordance
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: for pesticide residue analysis; over molecular sieve (H2O ≤0.01%); Routine
• λ: 1 cm path, H2O reference; H2O reference
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide)
• Determination of P/N: ≤5 ng/L
• Linear Formula: CH3(CH2)4CH3

DETAILS

DrugBank - DB02764

• Drug Groups: experimental
• External Links: Wikipedia

MP Biomedicals - 02195220

1 ml = approx. 0.66 g<~>

Sigma Aldrich - 52790

Other Notes
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Sigma Aldrich - 34412

Analysis Note
You may ask for the detailed Inspection Certificate B according to EN 10204 by fax no. 49-5137-8238-120 mentioning article number and batch.

Sigma Aldrich - 34986

Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

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Sigma Aldrich - 52749

General description
no impurities present which would show greater signals than 5 ng/l lindane, in the GC/ECD retention time range of lindane to DDT

Sigma Aldrich - 52756

General description
with GC/ECD in the corresponding retention volume ranges (methylene chloride-pentachloroethane) no impurities present with a signal greater than 5 μg/l in each range

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100, 500, 6×500 mL in glass bottle
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100 mL in glass bottle
200 L in Pure-Pac™ 1
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Packaging
4×4 L in PVC coated
Packaged in poly-coated bottles
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1, 6×1, 2.5, 4×2.5, 72×2.5 L in glass bottle
18 L in Pure-Pac™
7 L in ss drum
45 L in ss drum
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Sigma Aldrich - 650552

Application
Suitable for HPLC, spectrophotometry, environmental testing
Packaging
1, 6×1, 4, 4×4 L in glass bottle
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CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

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Packaging
4, 4×4 L in PVC coated

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Packaging
1, 6×1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 32293

Analysis Note
boiling range 67-69°C min. 95%; density (D 20/20) 0.659-0.663
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Sigma Aldrich - 248878

Packaging
1, 2, 4×4 L in glass bottle

Sigma Aldrich - 52770

General description
may contain traces of benzene

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Sigma Aldrich - 52763

General description
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Sigma Aldrich - 32338

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Sigma Aldrich - 37000

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