3-oxobutan-2-yl acetate

• ChemBase ID: 302033
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC(C(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC(C(=O)C)C
• InChI: InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3
• InChIKey: ZKPTYCJWRHHBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxobutan-2-yl acetate
• IUPAC Traditional name: 3-oxobutan-2-yl acetate
• Synonyms: Acetoin acetate; 3-Acetoxy-2-butanone; 3-乙酰氧基-2-丁酮

Database IDs

• CAS Number: 4906-24-5
• MDL Number: MFCD00051782
• Beilstein Number: 1756882

CALCULATED PROPERTIES

• Acid pKa: 17.633053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2989214
• LogD (pH = 7.4): 0.2989214
• Log P: 0.2989214
• Molar Refractivity: 31.5424 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-155°C
• Flash Point: 66°C(150°F)
• Density: 1.025
• Refractive Index: 1.4135

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A

Product Information

• Purity: 98%