2,6-dimethylheptane-3,5-dione

• ChemBase ID: 303646
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CC(C)C(=O)CC(=O)C(C)C
• Canonical SMILES: CC(C(=O)CC(=O)C(C)C)C
• InChI: InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3
• InChIKey: CEGGECULKVTYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylheptane-3,5-dione
• IUPAC Traditional name: 2,6-dimethylheptane-3,5-dione
• Synonyms: 2,6-Dimethyl-3,5-heptanedione; 2,6-二甲基-3,5-庚二酮

Database IDs

• CAS Number: 18362-64-6
• EC Number: 242-234-8
• MDL Number: MFCD00015040

CALCULATED PROPERTIES

• Acid pKa: 8.379036
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.814605
• LogD (pH = 7.4): 2.771867
• Log P: 2.815178
• Molar Refractivity: 44.4928 cm^3
• Polarizability: 17.45102 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Density: 0.91

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98+%