(2H8)cyclohexane-1,4-dione

• ChemBase ID: 165197
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C1CC(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)CC1
• InChI: InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
• InChIKey: DCZFGQYXRKMVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₈)cyclohexane-1,4-dione
• IUPAC Traditional name: (^2H₈)cyclohexane-1,4-dione
• Synonyms: 1,4-Cyclohexanedione-2,2,3,3,5,5,6,6-d8; 1,4-Cyclohexanedione-d8

Database IDs

• CAS Number: 23034-25-5
• PubChem SID: 162259330
• PubChem CID: 10011891

CALCULATED PROPERTIES

• Acid pKa: 17.15153
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30897653
• LogD (pH = 7.4): 0.30897653
• Log P: 0.30897653
• Molar Refractivity: 28.8888 cm^3
• Polarizability: 11.225105 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C987992

Labeled 1,4-cyclohexanedione with high isotopic purity.

REFERENCES

• Stibbe, W.; et al.: J. Labelled Compounds Radiopharmaceuticals, 16, 567 (1979)