5-methylhex-1-ene

• ChemBase ID: 152694
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CC(C)CCC=C
• Canonical SMILES: C=CCCC(C)C
• InChI: InChI=1S/C7H14/c1-4-5-6-7(2)3/h4,7H,1,5-6H2,2-3H3
• InChIKey: JIUFYGIESXPUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhex-1-ene
• IUPAC Traditional name: 1-hexene, 5-methyl-
• Synonyms: 5-Methyl-1-hexene; 5-甲基-1-己烯

Database IDs

• CAS Number: 3524-73-0
• EC Number: 222-541-3
• MDL Number: MFCD00039858
• Beilstein Number: 1731846
• PubChem SID: 162246837; 24885259
• PubChem CID: 77058

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1141691
• LogD (pH = 7.4): 3.1141691
• Log P: 3.1141691
• Molar Refractivity: 34.0009 cm^3
• Polarizability: 13.44952 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-85 °C(lit.); 85°C
• Flash Point: -10 °C; -10°C(14°F); 14 °F
• Density: 0.691 g/mL at 20 °C(lit.); 0.70
• Refractive Index: 1.396; n20/D 1.396

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65
• Safety Statements: 16-23-24/25-62; 7-33-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-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 3295 3/PG 2

Product Information

• Purity: ≥99.0%; 99%
• Linear Formula: (CH3)2CHCH2CH2CH=CH2

DETAILS

Sigma Aldrich - 67510

Packaging
5 mL in glass bottle