3,5,5-trimethylcyclohexane-1,2-dione

• ChemBase ID: 295844
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: CC1CC(CC(=O)C1=O)(C)C
• Canonical SMILES: O=C1C(C)CC(CC1=O)(C)C
• InChI: InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
• InChIKey: WEUZZYGESXCTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylcyclohexane-1,2-dione
• IUPAC Traditional name: 3,5,5-trimethylcyclohexane-1,2-dione
• Synonyms: 3,5,5-Trimethylcyclohexane-1,2-dione; 3,5,5-三甲基环己烷-1,2-二酮

Database IDs

• CAS Number: 57696-89-6
• MDL Number: MFCD02181023
• PubChem SID: 180681375
• PubChem CID: 93772

CALCULATED PROPERTIES

• Acid pKa: 17.36709
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4628978
• LogD (pH = 7.4): 2.4628978
• Log P: 2.4628978
• Molar Refractivity: 42.5906 cm^3
• Polarizability: 16.72679 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C
• Flash Point: >100°C(212°F)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%