2-methyl-3-phenylcyclobutan-1-one

• ChemBase ID: 240545
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(=O)CC(C1C)c1ccccc1
• Canonical SMILES: CC1C(=O)CC1c1ccccc1
• InChI: InChI=1S/C11H12O/c1-8-10(7-11(8)12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
• InChIKey: UTWMSGSDWZDPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylcyclobutan-1-one
• IUPAC Traditional name: 2-methyl-3-phenylcyclobutan-1-one
• Synonyms: 2-methyl-3-phenylcyclobutan-1-one

Database IDs

• MDL Number: MFCD22392168
• PubChem SID: 164296455
• PubChem CID: 12734577

CALCULATED PROPERTIES

• Acid pKa: 19.460056
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5628662
• LogD (pH = 7.4): 2.5628662
• Log P: 2.5628662
• Molar Refractivity: 48.2635 cm^3
• Polarizability: 18.892523 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%