cyclohexane

• ChemBase ID: 3226
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: C1CCCCC1
• Canonical SMILES: C1CCCCC1
• InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
• InChIKey: XDTMQSROBMDMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane
• IUPAC Traditional name: cyclohexane
• Synonyms: Cyclohexane, HPLC Grade; Cyclohexane, ACS; Cyclohexane; Cyclohexane; Hexahydrobenzene; Cicloesano; Cyclohexaan; Cykloheksan; Hexamethylene; Hexanaphthene; CYCLOHEXANE, HPLC/SPECTRO GRADE; Cyclohexane, Environmental Grade; 环己烷, HPLC级; 环己烷, ACS; 环己烷; 环己烷, 环境级

Database IDs

• CAS Number: 110-82-7
• EC Number: 203-806-2
• MDL Number: MFCD00003814
• Beilstein Number: 1900225
• Merck Index: 142723
• PubChem SID: 46505167; 160966669; 24885340; 24859938; 24849299; 24867889; 24857396; 24861282; 24857393; 24853606; 24861584; 24850798; 24849469; 24883754; 24857192
• PubChem CID: 8078
• CHEBI ID: 29005
• CHEMBL: 15980
• Chemspider ID: 7787
• DrugBank ID: DB03561
• KEGG ID: C11249
• Unique Ingredient Identifier: 48K5MKG32S
• Wikipedia Title: Cyclohexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.667412
• LogD (pH = 7.4): 2.667412
• Log P: 2.667412
• Molar Refractivity: 27.606 cm^3
• Polarizability: 11.082252 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.46
• LOG S: -3.33
• Solubility (Water): 3.93e-02 g/l

PROPERTIES

Physical Property

• Solubility: Immiscible in water
• Apperance: APHA: ≤10; Liquid
• Melting Point: 4-7 °C(lit.); 6.47°C; 6.5°C; 6.5°C
• Boiling Point: 80.7 °C; 80.7 °C(lit.); 80.7°C; 80.74°C; 80-81°C
• Flash Point: -.4 °F; -18 °C; -18°C; -18°C(-1°F); -20 °C
• Auto Ignition Point: 260°C; 500 °F
• Density: 0.779; 0.779 g/ml; 0.779 g/mL at 25 °C(lit.); 0.779 g/mL, liquid; 0.780 g/mL at 25 °C
• Refractive Index: 1.4260; 1.4262; n20/D 1.4250-1.4280; n20/D 1.426; n20/D 1.426(lit.)
• Vapor Pressure: 168.8 mmHg ( 37.7 °C); 77 mm Hg @ 20 deg C; 77 mmHg ( 20 °C)
• Vapor Density: 2.9 (vs air); 2.9 g/L
• Partition Coefficient: 3.44
• Absorption Wavelength: λ: 200 nm Amax: 1.00; λ: 210 nm Amax: ≤1.00; λ: 210 nm Amax: 0.7; λ: 210 nm Amax: 1.00; λ: 220 nm Amax: ≤0.50; λ: 220 nm Amax: 0.30; λ: 220 nm Amax: 0.32; λ: 220 nm Amax: 0.50; λ: 225 nm Amax: 0.17; λ: 230 nm Amax: ≤0.20; λ: 230 nm Amax: 0.11; λ: 230 nm Amax: 0.20; λ: 235 nm Amax: ≤0.10; λ: 235 nm Amax: 0.09; λ: 240 nm Amax: ≤0.08; λ: 240 nm Amax: 0.04; λ: 240 nm Amax: 0.08; λ: 250 nm Amax: ≤0.03; λ: 250 nm Amax: 0.008; λ: 250 nm Amax: 0.02; λ: 250 nm Amax: 0.03; λ: 255 nm Amax: ≤0.01; λ: 260 nm Amax: 0.003; λ: 260 nm Amax: 0.02; λ: 260-400 nm Amax: 0.01; λ: 300-400 nm Amax: 0.005; λ: 300-400 nm Amax: 0.01
• Viscosity: 1.02 cP at 17 °C
• Std enthalpy of combustion: -3920 kJ/mol
• Std enthalpy of formation: -156 kJ/mol
• Fluorescence: λex 200-600 nm; λem 300-800 nm (corresponds)
• Transition Temperature: solidification point 5.5-6.5 °C
• Transmittance: 220 nm, ≥20%; 230 nm, ≥50%; 235 nm, ≥80%; 255 nm, ≥98%

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GU6300000
• European Hazard Symbols: Dangerous for the environment (N); Flammable (F); Flammable (F); Harmful (Xn); Nature polluting (N); Severe eye irritant, may cause corneal clouding; X; Harmful (Xn)
• UN Number: 1145; UN1145
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3YE
• Risk Statements: 11-38-50/53-65-67; R:11-38-50/53-65-67; R11, R38, R65, R67, R50/53
• Safety Statements: 9-16-25-33-60-61-62; S:9-16-33-60-61-62; S2, S9, S16, S25, S33, S60, S61, S62
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1
• Explode Limits: 9 %
• GHS Hazard statements: H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.7%; ≥99.7% (GC); ≥99.8%; ≥99.8% (GC); ≥99.9%; 98%; 99% min; 99.5%; 99.7+%; 99+%
• Grade: absolute; ACS reagent; ACS spectrophotometric grade; analytical standard; anhydrous; CHROMASOLV®; CHROMASOLV® Plus; for HPLC; for luminescence; for pesticide residue analysis; for residue analysis; for UV-spectroscopy; HPLC; HPLC grade; JIS special grade; Laboratory Reagent; puriss.; puriss. p.a.; purum; SAJ first grade
• Packaging: ampule of 1000 mg
• Suitability: passes test for reaction against H2SO4
• Evaporation Residue: <0.0001%; <0.0005%; <0.002%; ≤0.0005%; ≤0.001%; ≤0.002%; ≤0.005%
• Impurities: <0.001% water; <0.005% water(100 mL pkg); <0.01% water; <0.010% water; ≤0.0005% free acid (as CH3COOH); ≤0.0005% non-volatile matter; ≤0.001% free acid (as HCl); ≤0.001% non-volatile matter; ≤0.0015% non-volatile matter; ≤0.005% free acid (as CH3COOH); ≤0.01% water; ≤0.01% water (Karl Fischer); ≤0.02% water; ≤0.02% Water; ≤0.02% water (Karl Fischer); ≤0.05% aromatic compounds (as benzene) (UV); ≤0.05% aromatic substances (as C6H6); ≤0.05% cyclohexene (C6H10); ≤1 ppb fluorescence (quinine) at 254 nm; ≤1 ppb fluorescence (quinine) at 365 nm; ≤1.0 ppb Fluorescence (quinine) at 365 nm; ≤5 ng/L suitability for residue analysis; 1,1-dimethyl-cyclopentane(some); 2,4-dimethylpentane(some); benzene, none detected; H2SO4, passes test; H2SO4, passes test(darkened); substances darkened by H2SO4, 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: ≤0.5 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: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 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)
• Purified By: glass distillation
• Quality: over molecular sieve (H2O ≤0.005%)
• λ: 1 cm path, H2O reference; H2O reference
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide)
• Empirical Formula (Hill Notation): C6H12

DETAILS

DrugBank - DB03561

Drug information: experimental

Sigma Aldrich - 270628

Packaging
4×4 L in glass bottle

Sigma Aldrich - 154741

Packaging
1, 2, 4×4 L in glass bottle

Sigma Aldrich - 34855

Packaging
1, 6×1, 2, 2.5, 4×2.5, 4×4 L in glass bottle
100 mL in glass bottle
7 L in ss drum
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 15329

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 28919

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 - 227048

Packaging
1, 2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
200 L in Pure-Pac™ 1

Sigma Aldrich - C100307

Packaging
1, 2, 2.5 L in glass bottle
20 L in steel drum

Sigma Aldrich - 179191

Packaging
1, 6×1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

Sigma Aldrich - 650455

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

Sigma Aldrich - 33117

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 28932

Other Notes
Sales restrictions may apply

Sigma Aldrich - 34496

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 28940

General description
may contain some benzene

Sigma Aldrich - 676861

Packaging
1, 4 L in aluminum bottle

Sigma Aldrich - 443565

Packaging
1 L in safety can