4-methyl-4-phenylpentan-2-one

• ChemBase ID: 80385
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: O=C(CC(c1ccccc1)(C)C)C
• Canonical SMILES: CC(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C12H16O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
• InChIKey: PFDVPCSDZXZDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-phenylpentan-2-one
• IUPAC Traditional name: 4-methyl-4-phenylpentan-2-one
• Synonyms: 4-methyl-4-phenylpentan-2-one

Database IDs

• CAS Number: 7403-42-1
• MDL Number: MFCD00089461
• PubChem SID: 162067505
• PubChem CID: 81898

CALCULATED PROPERTIES

• Acid pKa: 19.52458
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9722545
• LogD (pH = 7.4): 2.9722545
• Log P: 2.9722545
• Molar Refractivity: 54.5414 cm^3
• Polarizability: 21.477926 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%; TECH