3,3-dimethylpentane-2,4-dione

• ChemBase ID: 151974
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(=O)C(C)(C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)(C)C
• InChI: InChI=1S/C7H12O2/c1-5(8)7(3,4)6(2)9/h1-4H3
• InChIKey: SWGDHTSWHSSMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpentane-2,4-dione
• IUPAC Traditional name: 3,3-dimethyl-pentane-2,4-dione
• Synonyms: 3,3-Dimethyl-2,4-pentanedione; 3,3-二甲基-2,4-戊二酮

Database IDs

• CAS Number: 3142-58-3
• EC Number: 221-551-5
• MDL Number: MFCD00048222
• PubChem SID: 24880026; 162246120
• PubChem CID: 76595

CALCULATED PROPERTIES

• Acid pKa: 18.496513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4271344
• LogD (pH = 7.4): 1.4271344
• Log P: 1.4271344
• Molar Refractivity: 35.1655 cm^3
• Polarizability: 13.774667 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 25-26 °C/2 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.978 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4290(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CH3COC(CH3)2COCH3

DETAILS

Sigma Aldrich - 562327

Packaging
25 g in glass bottle