2-cyclobutyl-1-phenylethan-1-one

• ChemBase ID: 247060
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C(=O)(CC1CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1CCC1
• InChI: InChI=1S/C12H14O/c13-12(9-10-5-4-6-10)11-7-2-1-3-8-11/h1-3,7-8,10H,4-6,9H2
• InChIKey: YVHVQVZHGGIEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1-phenylethan-1-one
• IUPAC Traditional name: 2-cyclobutyl-1-phenylethanone
• Synonyms: 2-cyclobutyl-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD21240481
• PubChem SID: 164302970
• PubChem CID: 65459921

CALCULATED PROPERTIES

• Acid pKa: 17.546326
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9438598
• LogD (pH = 7.4): 2.9438598
• Log P: 2.9438598
• Molar Refractivity: 53.0361 cm^3
• Polarizability: 20.718502 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%