4-methyl-1-phenylpentan-3-one

• ChemBase ID: 261013
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(=O)(CCc1ccccc1)C(C)C
• Canonical SMILES: CC(C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C12H16O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: QATHVLKLWVUSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-phenylpentan-3-one
• IUPAC Traditional name: 4-methyl-1-phenylpentan-3-one
• Synonyms: 4-methyl-1-phenylpentan-3-one

Database IDs

• CAS Number: 40463-09-0
• MDL Number: MFCD00965989
• PubChem SID: 164316923
• PubChem CID: 170307

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6287105
• LogD (pH = 7.4): 3.6287105
• Log P: 3.6287105
• Molar Refractivity: 54.7191 cm^3
• Polarizability: 21.478842 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%