4-hydroxy(3,3,5,5-2H4)cyclohexan-1-one

• ChemBase ID: 170178
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1CC(=O)CCC1O
• 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-hydroxy(3,3,5,5-^2H₄)cyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy(3,3,5,5-^2H₄)cyclohexan-1-one
• Synonyms: p-Hydroxy Cyclohexanone-d4; 4-Hydroxy Cyclohexanone-d4

Database IDs

• CAS Number: 13482-24-1
• PubChem SID: 164226088
• PubChem CID: 71748847

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

DETAILS

Toronto Research Chemicals - H825172

Labelled 4-Hydroxycyclohexanone. A metabolite of Cyclohexanone.

REFERENCES

• Trager, W.F., et al.: J. Pharma. Sci., 56, 698 (1967)
• Lednicer, D., et al.: J. Med. Chem., 15, 1239 (1967)