(1,2,3-13C3)cyclohexane-1,3-dione

• ChemBase ID: 165180
• Molecular Formular: C6H8O2
• Molecular Mass: 115.10448451
• Monoisotopic Mass: 115.06249401
• SMILES: C1[13C](=O)[13CH2][13C](=O)CC1
• Canonical SMILES: O=[13C]1CCC[13C](=O)[13CH2]1
• InChI: InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2/i4+1,5+1,6+1
• InChIKey: HJSLFCCWAKVHIW-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)cyclohexane-1,3-dione
• IUPAC Traditional name: (1,2,3-^1^3C₃)cyclohexane-1,3-dione
• Synonyms: Dihydro-1,3-benzenediol-13C3; 1,3-Dioxocyclohexane-13C3; Dihydroresorcinol-13C3; Hydroresorcinol-13C3; NSC 57477-13C3; 1,3-Cyclohexanedione-1,2,3-13C3

Database IDs

• PubChem SID: 162259313
• PubChem CID: 45038748

CALCULATED PROPERTIES

• Acid pKa: 8.177601
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82000005
• LogD (pH = 7.4): 0.75393283
• Log P: 0.82091093
• Molar Refractivity: 28.9406 cm^3
• Polarizability: 11.225105 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl acetate; Methanol
• Apperance: Pale-Yellow Solid