4-ethylhex-2-ene

• ChemBase ID: 112542
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CCC(CC)/C=C/C
• Canonical SMILES: C/C=C/C(CC)CC
• InChI: InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h4,7-8H,5-6H2,1-3H3
• InChIKey: STHONQMAWQLWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylhex-2-ene
• IUPAC Traditional name: 4-ethylhex-2-ene
• Synonyms: 4-ETHYL-2-HEXENE, cis-trans

Database IDs

• CAS Number: 19780-46-2
• PubChem SID: 162098196
• PubChem CID: 5352665

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.500804
• LogD (pH = 7.4): 3.500804
• Log P: 3.500804
• Molar Refractivity: 39.6744 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224570

MP Biomedicals Rare Chemical collection