4-methyl-4-phenylcyclohexan-1-one

• ChemBase ID: 239296
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(c2ccccc2)(CCC(=O)CC1)C
• Canonical SMILES: O=C1CCC(CC1)(C)c1ccccc1
• InChI: InChI=1S/C13H16O/c1-13(9-7-12(14)8-10-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: XPRFFLCYHYODMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-phenylcyclohexan-1-one
• IUPAC Traditional name: 4-methyl-4-phenylcyclohexan-1-one
• Synonyms: 4-methyl-4-phenylcyclohexan-1-one; 4-Methyl-4-phenylcyclohexanone

Database IDs

• CAS Number: 18932-33-7
• MDL Number: MFCD10569281
• PubChem SID: 164295206
• PubChem CID: 12230277

CALCULATED PROPERTIES

• Acid pKa: 19.685846
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2090645
• LogD (pH = 7.4): 3.2090645
• Log P: 3.2090645
• Molar Refractivity: 57.3661 cm^3
• Polarizability: 22.584433 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.792

Product Information

• Purity: 95%; 97%