3-(3-methylphenyl)cyclobutan-1-one

• ChemBase ID: 259651
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(c2cc(ccc2)C)CC(=O)C1
• Canonical SMILES: O=C1CC(C1)c1cccc(c1)C
• InChI: InChI=1S/C11H12O/c1-8-3-2-4-9(5-8)10-6-11(12)7-10/h2-5,10H,6-7H2,1H3
• InChIKey: VKBCFLSMFNGVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(3-methylphenyl)cyclobutan-1-one
• Synonyms: 3-(3-methylphenyl)cyclobutan-1-one

Database IDs

• MDL Number: MFCD11848454
• PubChem SID: 164315561
• PubChem CID: 58227818

CALCULATED PROPERTIES

• Acid pKa: 19.525747
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5333014
• LogD (pH = 7.4): 2.5333014
• Log P: 2.5333014
• Molar Refractivity: 48.7302 cm^3
• Polarizability: 18.812838 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%