pentane

• ChemBase ID: 2821
• Molecular Formular: C5H12
• Molecular Mass: 72.14878
• Monoisotopic Mass: 72.09390038
• SMILES: CCCCC
• Canonical SMILES: CCCCC
• InChI: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
• InChIKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane
• IUPAC Traditional name: trimethylene dimercaptan; pentane
• Synonyms: Pentane; Pentane; n-Pentane, HPLC Grade; n-Pentane, Spectrophotometric Grade; n-Pentane; Pentane Fraction; Pentane mixture of Isomers; PENTANE, GC GRADE; PENTANE, HPLC/SPECTRO GRADE; PENTANE, ANHYDROSOLV GRADE; PENTANE, CERTIFIED GRADE; n-Pentane, Environmental Grade; 戊烷; 正戊烷, HPLC级; 正戊烷, 光谱级; 正戊烷; 戊烷分馏物; 戊烷异构体混合物; 正戊烷, 环境级

Database IDs

• CAS Number: 109-66-0
• EC Number: 203-692-4
• MDL Number: MFCD00009498
• Beilstein Number: 969132
• Merck Index: 147116
• PubChem SID: 24887066; 24859346; 46506028; 24849780; 24887069; 24867999; 24887068; 24850116; 24849319; 24854184; 160966269; 24887070; 24887071; 24861685; 24887067; 24861481; 24861284
• PubChem CID: 8003
• CHEBI ID: 37830
• CHEMBL: 16102
• Chemspider ID: 7712
• DrugBank ID: DB03119
• Gmelin ID: 1766
• MeSH Name: pentane
• Unique Ingredient Identifier: 4FEX897A91
• Wikipedia Title: Pentane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6865692
• LogD (pH = 7.4): 2.6865692
• Log P: 2.6865692
• Molar Refractivity: 24.8072 cm^3
• Polarizability: 9.982537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.41
• LOG S: -2.54
• Solubility (Water): 2.10e-01 g/l

PROPERTIES

Physical Property

• Solubility: 40 mg L^-1 (at 20 °C) in water
• Apperance: Colourless liquid; Liquid
• Melting Point: -130 °C(lit.); -130.45 - -129.05°C (142.7 - 144.1 K); -130°C
• Boiling Point: 32-37 °C; 35.85 - 36.25°C (309 - 309.4 K); 35-36 °C(lit.); 36°C
• Flash Point: -40 °C; -40 °F; -49 °C; -49.0 °C; -49°C(-57°F); -56.2 °F
• Auto Ignition Point: 260.0 °C; 500 °F
• Density: 0.625 g/mL at 20 °C; 0.626; 0.626 g mL^-1; 0.626 g/mL at 25 °C(lit.)
• Refractive Index: 1.358; 1.3580; n20/D 1.358; n20/D 1.358(lit.); n20/D 1.359
• Vapor Pressure: 26.76 psi ( 55 °C); 26.85 psi ( 55 °C); 26.98 psi ( 55 °C); 57.90 kPa (at 20.0 °C); 8.28 psi ( 20 °C); 8.4 psi ( 20 °C); 8.43 psi ( 20 °C)
• Vapor Density: 2.48 (vs air)
• Partition Coefficient: 3.255
• Absorption Wavelength: 200 nm; λ: 195 nm Amax: 1.00; λ: 200 nm Amax: ≤0.70; λ: 200 nm Amax: 0.60; λ: 210 nm Amax: ≤0.20; λ: 210 nm Amax: 0.30; λ: 215 nm Amax: 0.2; λ: 220 nm Amax: ≤0.07; λ: 220 nm Amax: 0.05; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: ≤0.02; λ: 230 nm Amax: 0.02; λ: 240 nm Amax: 0.008; λ: 245-400 nm Amax: 0.01; λ: 250 nm Amax: ≤0.004; λ: 250 nm Amax: 0.005; λ: 260 nm Amax: 0.003
• pKa: ~45
• pKb: ~59
• Henry Constant: 7.8 nmol Pa^-1 kg^-1
• Viscosity: 240 μPa s (at 20 °C)
• Odor: Odourless
• Heat Capacity: 167.19 J K^-1 mol^-1
• Std enthalpy of combustion: -3.5095–-3.5085 MJ mol^-1
• Std enthalpy of formation: -174.1–-172.9 kJ mol^-1
• Std molar entropy: 263.47 J K^-1 mol^-1
• Transmittance: 200 nm, ≥20%; 210 nm, ≥60%; 220 nm, ≥85%; 230 nm, ≥95%; 250 nm, ≥99%

Safety Information

• RTECS: RZ9450000
• European Hazard Symbols: Flammable (F); Highly flammable (F+); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1265; UN1265
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-51/53-65-66-67; 12-51/53-65-66-67; R12, R51/53, R65, R66, R67
• Safety Statements: 16-61-62; 2-9-16-29-33-61-62; 9-16-29-33-61-62; S2, S16, S29, S33
• TSCA Listed: 是
• EU Index: 601-006-00-1
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  4

  1

  0
• LD50: 3 g kg^-1 (dermal, rabbit); 5 g kg^-1 (oral, mouse)
• Explode Limits: ~8.3 %; 1.4–8.3%
• GHS Hazard statements: 225, 304, 336, 411; H224-H304-H336-H411; H225-H304-H336-H411; H225-H304-H336-H411-H401
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1265 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: room temp

Product Information

• Purity: ≥75% n-pentane basis (GC); ≥95.0% (GC); ≥96.0%; ≥97.0% (GC); ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.8% (GC); 98%; 98.0% n-pentane basis; 98+%; 99% min; 99+% min.
• Grade: absolute; AMD CHROMASOLV®; analytical standard; anhydrous; CHROMASOLV®; for HPLC; for residue analysis; for residue analysis (of high-volatile halogenated hydrocarbons); for UV-spectroscopy; HPLC; HPLC grade; Laboratory Reagent; PRA grade; purification grade; puriss.; puriss. p.a.; purum; reagent grade; SAJ first grade; SAJ special grade; spectrophotometric grade
• Packaging: ampule of 1000 mg
• Suitability: passes test for AMD technique; passes test for reaction against H2SO4
• Evaporation Residue: <0.0001%; <0.0003%; <0.0005%; ≤0.0003%; ≤0.0005%; ≤0.001%; ≤0.002%
• Impurities: <0.001% water; <0.005% water (Karl Fischer); <0.005% water(100 mL pkg); <0.010% water; ≤0.0005% free acid (as CH3COOH); ≤0.0005% non-volatile matter; ≤0.001% non-volatile matter; ≤0.005% non-volatile matter; ≤0.005% S-compounds (as S); ≤0.005% water (Karl Fischer); ≤0.01% water; ≤0.01% water (Karl Fischer); ≤0.02% water; ≤0.05% water; ≤1 ppb fluorescence (quinine) at 254 nm; ≤1 ppb fluorescence (quinine) at 365 nm; ≤1 ppm higher-boiling impurities (GC); ≤5 ng/L suitability for residue analysis
• 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: for pesticide residue analysis; over molecular sieve (H2O ≤0.005%)
• λ: 1 cm path, H2O reference; H2O reference; neat
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide)
• Determination of P/N: ≤5 ng/L
• Linear Formula: CH3(CH2)3CH3
• Empirical Formula (Hill Notation): C5H12

DETAILS

DrugBank - DB03119

Drug information: experimental

Apollo Scientific Ltd - OR59887

Mixture of isomers

Sigma Aldrich - 76866

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

Sigma Aldrich - 34497

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 316504

Application
Suitable for pesticide residue analysis

Sigma Aldrich - 76868

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 - 270415

Packaging
2 L in glass bottle

Sigma Aldrich - 158941

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

Sigma Aldrich - 76873

Other Notes
Sales restrictions may apply

Sigma Aldrich - 154954

Packaging
1, 6×1, 2 L in glass bottle
2 mL in glass bottle

Sigma Aldrich - 32288

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 16504

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 60489

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 236705

Packaging
1, 6×1, 2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
18 L in Pure-Pac™ 1

Sigma Aldrich - 34894

Other Notes
Pertains only in Germany: unversteuert
Packaging
2.5, 4×2.5 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 34956

Packaging
1, 6×1, 2, 2.5, 4×2.5, 4, 4×4 L in glass bottle
200 L in Pure-Pac™ 1
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH