4-hydroxy-4-phenylcyclohexan-1-one

• ChemBase ID: 248738
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(c2ccccc2)(CCC(=O)CC1)O
• Canonical SMILES: O=C1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C12H14O2/c13-11-6-8-12(14,9-7-11)10-4-2-1-3-5-10/h1-5,14H,6-9H2
• InChIKey: FAQXRYQUQBSKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-phenylcyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy-4-phenylcyclohexan-1-one
• Synonyms: 4-hydroxy-4-phenylcyclohexan-1-one

Database IDs

• MDL Number: MFCD15475088
• PubChem SID: 164304648
• PubChem CID: 583741

CALCULATED PROPERTIES

• Acid pKa: 14.048336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7497176
• LogD (pH = 7.4): 1.7497175
• Log P: 1.7497176
• Molar Refractivity: 54.4191 cm^3
• Polarizability: 21.333347 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.636

Product Information

• Purity: 95%