4-methylpent-1-ene

• ChemBase ID: 106804
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: CC(C)CC=C
• Canonical SMILES: C=CCC(C)C
• InChI: InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3
• InChIKey: WSSSPWUEQFSQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-1-ene
• IUPAC Systematic name: 4-Methylpent-1-ene
• IUPAC Traditional name: 4-methyl-1-pentene
• Synonyms: 4-METHYL-1-PENTENE; 4-Methyl-1-pentene; 4-Methyl-1-pentene; 4-甲基-1-戊烯

Database IDs

• CAS Number: 691-37-2
• EC Number: 211-720-1
• MDL Number: MFCD00008949
• Beilstein Number: 1731096
• PubChem SID: 24885832; 24897109; 24885833; 162087330
• PubChem CID: 12724
• Chemspider ID: 12201
• Wikipedia Title: 4-Methyl-1-pentene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6696002
• LogD (pH = 7.4): 2.6696002
• Log P: 2.6696002
• Molar Refractivity: 29.3999 cm^3
• Polarizability: 11.603333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -153°C; -173.15 - -113.15°C (100 - 160 K)
• Boiling Point: 53.85°C (327K); 53-54 °C(lit.); 53-54°C
• Flash Point: 19.4 °F; -32°C(-25°F); -7 °C
• Auto Ignition Point: 300 °C; 572 °F
• Density: 0.664; 0.665 g/mL at 25 °C(lit.); 665 mg cm^-3
• Refractive Index: 1.3820; n20/D 1.382; n20/D 1.382(lit.); n20/D 1.383
• Vapor Pressure: 30.7 kPa (at 20 °C); 4.45 psi ( 20 °C)
• Vapor Density: >1 (vs air)
• Std enthalpy of combustion: -3.99836--3.99728 MJ mol^-1
• Std enthalpy of formation: -78.86--77.58 kJ mol^-1

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-65; R11, R65
• Safety Statements: 9-16-29-33-62; 9-16-33-62; S9, S16, S29, S33, S62
• TSCA Listed: 是
• GHS Pictograms: GHS flame; GHS health hazard; GHS02; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  4

  2

  1
• GHS Hazard statements: 225, 304; H225-H304
• GHS Precautionary statements: 210, 301+310, 331; P210-P243-P301+P330+P331-P315-P403+P233; P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); ≥99.5% (GC); 97%; 98%; 98+%
• Grade: analytical standard; purum
• Impurities: isomeric hexens
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH2CH=CH2

DETAILS

MP Biomedicals - 05201462

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M67400

Packaging
25 g in ampule