4-methyl-4-phenylcyclohex-2-en-1-one

• ChemBase ID: 239297
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: C1(C=CC(=O)CC1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(C=C1)(C)c1ccccc1
• InChI: InChI=1S/C13H14O/c1-13(9-7-12(14)8-10-13)11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3
• InChIKey: NTASQMWLMVNJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-phenylcyclohex-2-en-1-one
• IUPAC Traditional name: 4-methyl-4-phenylcyclohex-2-en-1-one
• Synonyms: 4-methyl-4-phenylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00087385
• PubChem SID: 164295207
• PubChem CID: 317675

CALCULATED PROPERTIES

• Acid pKa: 19.904613
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.206888
• LogD (pH = 7.4): 3.206888
• Log P: 3.206888
• Molar Refractivity: 58.4594 cm^3
• Polarizability: 22.349564 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%