4,4-dimethylcyclohexane-1,3-dione

• ChemBase ID: 149929
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: CC1(CCC(=O)CC1=O)C
• Canonical SMILES: O=C1CCC(C(=O)C1)(C)C
• InChI: InChI=1S/C8H12O2/c1-8(2)4-3-6(9)5-7(8)10/h3-5H2,1-2H3
• InChIKey: PLGPBTCNKJQJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 4,4-dimethylcyclohexane-1,3-dione
• Synonyms: 4,4-Dimethyl-1,3-cyclohexanedione; 4,4-二甲基-1,3-环己二酮

Database IDs

• CAS Number: 562-46-9
• MDL Number: MFCD00075224
• PubChem SID: 162244091; 24860917
• PubChem CID: 136360

CALCULATED PROPERTIES

• Acid pKa: 8.133416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9189032
• LogD (pH = 7.4): 1.8463374
• Log P: 1.9199115
• Molar Refractivity: 38.0161 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °C(lit.)
• Boiling Point: 130 °C/7 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C6H6(=O)2

DETAILS

Sigma Aldrich - 341258

Packaging
5, 25 g in glass bottle