4-hydroxy-4-[4-(propan-2-yl)phenyl]cyclohexan-1-one

• ChemBase ID: 243098
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C1(c2ccc(cc2)C(C)C)(CCC(=O)CC1)O
• Canonical SMILES: CC(c1ccc(cc1)C1(O)CCC(=O)CC1)C
• InChI: InChI=1S/C15H20O2/c1-11(2)12-3-5-13(6-4-12)15(17)9-7-14(16)8-10-15/h3-6,11,17H,7-10H2,1-2H3
• InChIKey: FBXHXQTUCQMXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-[4-(propan-2-yl)phenyl]cyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy-4-(4-isopropylphenyl)cyclohexan-1-one
• Synonyms: 4-hydroxy-4-[4-(propan-2-yl)phenyl]cyclohexan-1-one

Database IDs

• MDL Number: MFCD21078768
• PubChem SID: 164299008
• PubChem CID: 21528177

CALCULATED PROPERTIES

• Acid pKa: 14.068737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9947267
• LogD (pH = 7.4): 2.9947267
• Log P: 2.9947267
• Molar Refractivity: 68.6099 cm^3
• Polarizability: 26.783758 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%