4-hydroxycyclohexan-1-one

• ChemBase ID: 90477
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O=C1CCC(CC1)O
• Canonical SMILES: OC1CCC(=O)CC1
• InChI: InChI=1S/C6H10O2/c7-5-1-2-6(8)4-3-5/h5,7H,1-4H2
• InChIKey: BXBJZYXQHHPVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxycyclohexan-1-one
• IUPAC Traditional name: 4-hydroxycyclohexan-1-one
• Synonyms: 4-Oxocyclohexan-1-ol; 4-Hydroxycyclohexan-1-one; 4-Hydroxycyclohexanone

Database IDs

• CAS Number: 13482-22-9
• MDL Number: MFCD02093817
• PubChem SID: 162077282
• PubChem CID: 543706

CALCULATED PROPERTIES

• Acid pKa: 15.227164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10147574
• LogD (pH = 7.4): 0.10147573
• Log P: 0.10147574
• Molar Refractivity: 29.9169 cm^3
• Polarizability: 11.765034 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -1°C
• Boiling Point: 256°C
• Flash Point: 123.5°C
• Density: 1.103

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%