3-methylhex-1-ene

• ChemBase ID: 152684
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CCCC(C)C=C
• Canonical SMILES: CC(C=C)CCC
• InChI: InChI=1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3
• InChIKey: RITONZMLZWYPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhex-1-ene
• IUPAC Traditional name: 3-methyl-1-hexene
• Synonyms: 3-Methyl-1-hexene; 3-甲基-1-己烯

Database IDs

• CAS Number: 3404-61-3
• EC Number: 222-283-1
• MDL Number: MFCD00009407
• Beilstein Number: 1733465
• PubChem SID: 24885230; 162246827
• PubChem CID: 18848

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: 83-84 °C
• Flash Point: -.4 °F; -18 °C
• Density: 0.695 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.393

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 16-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: 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: ≥85% (GC)
• Grade: technical
• Impurities: ~10% 5-methyl-1-hexene
• Linear Formula: CH3CH2CH2CH(CH3)CH=CH2