3-methylideneheptane

• ChemBase ID: 109195
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CCCCC(=C)CC
• Canonical SMILES: CCCCC(=C)CC
• InChI: InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3
• InChIKey: XTVRLCUJHGUXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylideneheptane
• IUPAC Traditional name: 2-ethyl-1-hexene
• Synonyms: 2-ETHYL-1-HEXENE

Database IDs

• CAS Number: 1632-16-2
• EC Number: 216-636-9
• PubChem SID: 162096234
• PubChem CID: 15404

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5150797
• LogD (pH = 7.4): 3.5150797
• Log P: 3.5150797
• Molar Refractivity: 38.3353 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MP6825000

DETAILS

MP Biomedicals - 05210182

MP Biomedicals Rare Chemical collection