benzyl 3-oxobutanoate

• ChemBase ID: 123382
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(C(=O)OCc1ccccc1)C(=O)C
• Canonical SMILES: O=C(CC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: WOFAGNLBCJWEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-oxobutanoate
• IUPAC Traditional name: benzyl 3-oxobutanoate
• Synonyms: benzyl 3-oxobutanoate; Acetoacetic acid benzyl ester; Benzyl acetoacetate; AC-benzyl; 苄基乙酰乙酸酯; 乙酰乙酸苄酯; 乙酰丙酮苄酯

Database IDs

• CAS Number: 5396-89-4
• EC Number: 226-416-4
• MDL Number: MFCD00008785
• Beilstein Number: 2049615
• PubChem SID: 162217735; 24845031; 24846845; 24857819; 24900874
• PubChem CID: 142266
• FEMA ID: 2136
• Council of Europe Number: 244
• Flavis Number: 9.406

CALCULATED PROPERTIES

• Acid pKa: 10.344066
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1022027
• LogD (pH = 7.4): 2.1017153
• Log P: 1.8688754
• Molar Refractivity: 51.9206 cm^3
• Polarizability: 20.372055 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-159 °C/10 mmHg(lit.); 276°C
• Flash Point: 108°C(226°F); 113 °C; 235.4 °F
• Density: 1.112 g/mL at 25 °C(lit.); 1.113
• Refractive Index: 1.5120; n20/D 1.512; n20/D 1.512(lit.)
• Organoleptic: floral; fruity; sweet

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90% (GC); ≥96% (GC); ≥96.0% (GC); ≥97%; 97%
• Grade: Lonza quality; NI; produced by Wacker; technical
• Impurities: ≤0.05% water; benzylic alcohol
• Linear Formula: CH3COCH2COOCH2C6H5

DETAILS

Sigma Aldrich - 295892

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 10898

Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle

Sigma Aldrich - 689866

Packaging
1 kg in poly bottle