4-hydroxy-3-methylcyclohexan-1-one

• ChemBase ID: 291641
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O=C1CC(C)C(O)CC1
• Canonical SMILES: O=C1CCC(C(C1)C)O
• InChI: InChI=1S/C7H12O2/c1-5-4-6(8)2-3-7(5)9/h5,7,9H,2-4H2,1H3
• InChIKey: BSSXPZSFKIABFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methylcyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy-3-methylcyclohexan-1-one
• Synonyms: 4-Hydroxy-3-methylcyclohexanone

Database IDs

• CAS Number: 89897-04-1
• PubChem SID: 180677172
• PubChem CID: 14108183

CALCULATED PROPERTIES

• Acid pKa: 14.926417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46644858
• LogD (pH = 7.4): 0.46644855
• Log P: 0.46644858
• Molar Refractivity: 34.3885 cm^3
• Polarizability: 13.597798 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%