(3,3,4,4,5,5-2H6)cyclohexan-1-one

• ChemBase ID: 165194
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1CC(=O)CCC1
• Canonical SMILES: O=C1CCCCC1
• InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
• InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,4,4,5,5-^2H₆)cyclohexan-1-one
• IUPAC Traditional name: (3,3,4,4,5,5-^2H₆)cyclohexan-1-one
• Synonyms: Anon-d6; Anone-d6; Cyclohexanone-3,3,4,4,5,5-d6; Hexanon-d6; Hytrol O-d6; NSC 5711-d6; Nadone-d6; Pimelic Ketone-d6; Pimelin Ketone-d6; Sextone-d6; Cyclohexanone-d6

Database IDs

• CAS Number: 54513-99-4
• PubChem SID: 162259327
• PubChem CID: 12998644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4881942
• LogD (pH = 7.4): 1.4881942
• Log P: 1.4881942
• Molar Refractivity: 28.2474 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C987982

A labelled intermediate in the synthesis of CCNU, an effective antitumor agent.

REFERENCES

• Farmer, P.B., et al.: J. Med. Chem., 21, 514 (1978)