4-(hydroxymethyl)cyclohexan-1-one

• ChemBase ID: 91012
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O=C1CCC(CC1)CO
• Canonical SMILES: OCC1CCC(=O)CC1
• InChI: InChI=1S/C7H12O2/c8-5-6-1-3-7(9)4-2-6/h6,8H,1-5H2
• InChIKey: KHMBXNKCMNGLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)cyclohexan-1-one
• IUPAC Traditional name: 4-(hydroxymethyl)cyclohexan-1-one
• Synonyms: (4-Oxocyclohex-1-yl)methanol; 1-(Hydroxymethyl)-4-oxocyclohexane; 4-(Hydroxymethyl)cyclohexan-1-one 97%

Database IDs

• CAS Number: 38580-68-6
• MDL Number: MFCD08056334
• PubChem SID: 162077716
• PubChem CID: 12892867

CALCULATED PROPERTIES

• Acid pKa: 17.711573
• 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

Physical Property

• Boiling Point: 105-110°C/0.08mm

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon