2-methylpentane

• ChemBase ID: 110538
• Molecular Formular: C6H14
• Molecular Mass: 86.17536
• Monoisotopic Mass: 86.10955045
• SMILES: CCCC(C)C
• Canonical SMILES: CCCC(C)C
• InChI: InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
• InChIKey: AFABGHUZZDYHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentane
• IUPAC Traditional name: 2-methylpentane
• Synonyms: ‘Isohexane’; 2-Methylpentane; Isohexane; 2-METHYLPENTANE; Hexanes, mixed isomers, Environmental Grade; “异己烷"; 2-甲基戊烷; 己烷, 环境级

Database IDs

• CAS Number: 92112-69-1; 107-83-5
• EC Number: 295-570-2; 203-523-4
• MDL Number: MFCD02179311; MFCD00009406
• Beilstein Number: 1730735
• PubChem SID: 162096967; 24897096; 24885746; 24885747; 24867812
• PubChem CID: 7892
• CHEMBL: 30909
• Chemspider ID: 7604
• MeSH Name: 2-methylpentane
• Wikipedia Title: 2-Methylpentane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9735882
• LogD (pH = 7.4): 2.9735882
• Log P: 2.9735882
• Molar Refractivity: 29.3558 cm^3
• Polarizability: 11.829248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid; Liquid
• Melting Point: -153°C; -154 °C(lit.); -154 to -153°C; -160.15 - -146.15°C (113 - 127 K); -95°C
• Boiling Point: 59.85 - 61.85°C (333 - 335 K); 60°C; 61-62°C; 62 °C(lit.); 65-70°C
• Flash Point: <-23°C(-9°F); 19.4 °F; -40°C(-40°F); -7 °C
• Auto Ignition Point: 306 °C; 583 °F
• Density: 0.65 g/ml; 0.653; 0.653 g/mL at 25 °C(lit.); 0.67; 653 mg mL^-1
• Refractive Index: 1.371; 1.3710; 1.3795; n20/D 1.371; n20/D 1.371(lit.)
• Vapor Pressure: 46.7 kPa (at 37.7 °C); 6.77 psi ( 37.7 °C)
• Vapor Density: 3 (vs air)
• Partition Coefficient: 3.608
• Henry Constant: 5.7 nmol Pa^-1 kg^-1
• Odor: Odorless
• Heat Capacity: 194.19 J K^-1 mol^-1
• Std enthalpy of formation: -205.3–-203.3 kJ mol^-1
• Std molar entropy: 290.58 J K^-1 mol^-1

Safety Information

• RTECS: SA2985000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1208; UN1208
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-48/20-62-51/53-65-67; 11-38-51/53-65-67; R:11-38-51/53-65-67; R11, R38, R51/53, R65, R67
• Safety Statements: 7/9-16-23-26-33-36/37-57-60-62; 9-16-29-33-61-62; S:9-16-29-33-61-62; S2, S16, S29, S33
• TSCA Listed: 是
• EU Index: 601-007-00-7
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• Explode Limits: 1.2–7%; 7 %
• GHS Hazard statements: 225, 304, 315, 336, 411; H225-H304-H315-H336-H411; H225-H304-H361-H373-H315-H336-H411
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331; P210-P273-P243-P301+P310-P315-P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1208 3/PG 2

Product Information

• Purity: ≥95.0% (GC); ≥99%; ≥99.5% (GC); 99+%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Impurities: ≤0.5% 3-methylpentane; ≤2% 2,3-dimethyl-propane
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05215455

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 68312

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - M65807

Packaging
5, 100 g in glass bottle