3,3-dimethyl-1-phenylbutan-2-one

• ChemBase ID: 268864
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(=O)(C(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C12H16O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: XPHFHIMIUFOEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-phenylbutan-2-one
• IUPAC Traditional name: 3,3-dimethyl-1-phenylbutan-2-one
• Synonyms: 3,3-dimethyl-1-phenylbutan-2-one

Database IDs

• MDL Number: MFCD09031116
• PubChem SID: 164324774
• PubChem CID: 10171281

CALCULATED PROPERTIES

• Acid pKa: 15.511282
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7401562
• LogD (pH = 7.4): 3.740156
• Log P: 3.7401562
• Molar Refractivity: 54.6191 cm^3
• Polarizability: 21.477787 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%