1-cyclopropyl-2-(3-methylphenyl)ethan-1-one

• ChemBase ID: 277047
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1(C(=O)Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(C1CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C12H14O/c1-9-3-2-4-10(7-9)8-12(13)11-5-6-11/h2-4,7,11H,5-6,8H2,1H3
• InChIKey: PYOVWNDCBMIHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-(3-methylphenyl)ethanone
• Synonyms: 1-cyclopropyl-2-(3-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11934674
• PubChem SID: 164332957
• PubChem CID: 39236491

CALCULATED PROPERTIES

• Acid pKa: 15.761676
• 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: 20.658197 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%