3-methyl-3-phenylcyclobutan-1-one

• ChemBase ID: 270851
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(CC(=O)C1)(c1ccccc1)C
• Canonical SMILES: O=C1CC(C1)(C)c1ccccc1
• InChI: InChI=1S/C11H12O/c1-11(7-10(12)8-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: NBKYQUHYCYKGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenylcyclobutan-1-one
• IUPAC Traditional name: 3-methyl-3-phenylcyclobutan-1-one
• Synonyms: 3-methyl-3-phenylcyclobutan-1-one

Database IDs

• MDL Number: MFCD17977008
• PubChem SID: 164326761
• PubChem CID: 10942745

CALCULATED PROPERTIES

• Acid pKa: 19.95184
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3199272
• LogD (pH = 7.4): 2.3199272
• Log P: 2.3199272
• Molar Refractivity: 48.1641 cm^3
• Polarizability: 18.892107 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.824

Product Information

• Purity: 95%