4-methylhept-3-ene

• ChemBase ID: 112660
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CCC/C(=C/CC)/C
• Canonical SMILES: CCC/C(=C/CC)/C
• InChI: InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h6H,4-5,7H2,1-3H3
• InChIKey: KKVVJQGDNYIIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhept-3-ene
• IUPAC Traditional name: 3-heptene, 4-methyl-
• Synonyms: 4-METHYL HEPTENE-3

Database IDs

• PubChem SID: 162106757
• PubChem CID: 5364638

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4571462
• LogD (pH = 7.4): 3.4571462
• Log P: 3.4571462
• Molar Refractivity: 39.4078 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: > 35°C

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05225210

MP Biomedicals Rare Chemical collection