1-cyclopropyl-2-(4-methylphenyl)ethan-1-one

• ChemBase ID: 283143
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1(C(=O)Cc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(C1CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C12H14O/c1-9-2-4-10(5-3-9)8-12(13)11-6-7-11/h2-5,11H,6-8H2,1H3
• InChIKey: GSYKTUSATKARAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-(4-methylphenyl)ethanone
• Synonyms: 1-cyclopropyl-2-(4-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11934675
• PubChem SID: 180668674
• PubChem CID: 13377802

CALCULATED PROPERTIES

• Acid pKa: 15.724301
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2338371
• LogD (pH = 7.4): 3.2338371
• Log P: 3.2338371
• Molar Refractivity: 53.3571 cm^3
• Polarizability: 20.658167 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%