(3-methylbut-3-en-1-yl)benzene

• ChemBase ID: 112371
• Molecular Formular: C11H14
• Molecular Mass: 146.22886
• Monoisotopic Mass: 146.10955045
• SMILES: CC(=C)CCc1ccccc1
• Canonical SMILES: CC(=C)CCc1ccccc1
• InChI: InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
• InChIKey: SNOWWVSDFCWQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbut-3-en-1-yl)benzene
• IUPAC Traditional name: (3-methylbut-3-en-1-yl)benzene
• Synonyms: 2-METHYL-4-PHENYL-1-BUTENE

Database IDs

• CAS Number: 6683-51-8
• PubChem SID: 162097670
• PubChem CID: 138809

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7597466
• LogD (pH = 7.4): 3.7597466
• Log P: 3.7597466
• Molar Refractivity: 49.2283 cm^3
• Polarizability: 19.323278 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223641

MP Biomedicals Rare Chemical collection