2-acetyl-4-chloro-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 30046
• Molecular Formular: C10H13ClO3
• Molecular Mass: 216.66142
• Monoisotopic Mass: 216.05532196
• SMILES: C1(=O)C(C(=O)CC(C1Cl)(C)C)C(=O)C
• Canonical SMILES: O=C1CC(C)(C)C(C(=O)C1C(=O)C)Cl
• InChI: InChI=1S/C10H13ClO3/c1-5(12)7-6(13)4-10(2,3)9(11)8(7)14/h7,9H,4H2,1-3H3
• InChIKey: BHVFIYRNSPTPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-4-chloro-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-acetyl-4-chloro-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2-Acetyl-4-chloro-5,5-dimethyl-cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD00513080
• PubChem SID: 160993353
• PubChem CID: 3116062

CALCULATED PROPERTIES

• Acid pKa: 1.9008691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.025939355
• LogD (pH = 7.4): 0.01269746
• Log P: 2.1117148
• Molar Refractivity: 52.1963 cm^3
• Polarizability: 20.55655 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false