2-acetylcyclohexane-1,3-dione

• ChemBase ID: 147456
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: CC(=O)C1C(=O)CCCC1=O
• Canonical SMILES: CC(=O)C1C(=O)CCCC1=O
• InChI: InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3
• InChIKey: CHNXDYRMRBQOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-acetylcyclohexane-1,3-dione
• Synonyms: 2-Acetyl-1,3-cyclohexanedione; 2-乙酰基-1,3-环己二酮

Database IDs

• CAS Number: 4056-73-9
• MDL Number: MFCD00001586
• PubChem SID: 162241644; 24849614
• PubChem CID: 138104

CALCULATED PROPERTIES

• Acid pKa: 3.316562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9558659
• LogD (pH = 7.4): -1.2095293
• Log P: 0.8852153
• Molar Refractivity: 38.7834 cm^3
• Polarizability: 15.010818 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20 °C(lit.)
• Boiling Point: 85 °C/0.1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3COC6H7(=O)2

DETAILS

Sigma Aldrich - 156493

Packaging
1, 10 g in glass bottle