3-(hydroxymethyl)cyclohexan-1-one

• ChemBase ID: 88377
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O=C1CC(CCC1)CO
• Canonical SMILES: OCC1CCCC(=O)C1
• InChI: InChI=1S/C7H12O2/c8-5-6-2-1-3-7(9)4-6/h6,8H,1-5H2
• InChIKey: OTZGKTIHFHBTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)cyclohexan-1-one
• IUPAC Traditional name: 3-(hydroxymethyl)cyclohexan-1-one
• Synonyms: (3-Oxocyclohex-1-yl)methanol; 3-(Hydroxymethyl)cyclohexan-1-one

Database IDs

• CAS Number: 21996-61-2
• PubChem SID: 162075337
• PubChem CID: 12201678

CALCULATED PROPERTIES

• Acid pKa: 15.455009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41648847
• LogD (pH = 7.4): 0.41648847
• Log P: 0.41648847
• Molar Refractivity: 34.6477 cm^3
• Polarizability: 13.597798 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant