ethyl 2-benzyl-3-oxobutanoate

• ChemBase ID: 85064
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O=C(C(C(=O)C)Cc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
• InChIKey: XDWQYMXQMNUWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-benzyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-benzyl-3-oxobutanoate
• Synonyms: ETHYL α-BENZYLACETOACETATE; α-Acetylbenzenepropanoic Acid Ethyl Ester; 2-Benzyl-3-oxobutanoic Acid Ethyl Ester; Ethyl 2-Acetyl-3-phenylpropanoate; Ethyl 2-Acetyl-3-phenylpropionate; Ethyl α-Acetylhydrocinnamate; Ethyl α-Benzylacetoacetate; NSC 60581; Ethyl 2-Benzylacetoacetate; Ethyl-2-benzylacetoacetate; Ethyl 2-benzyl-3-oxobutanoate; Ethyl 2-benzylacetoacetate; 2-苄基乙酰乙酸乙酯

Database IDs

• CAS Number: 620-79-1
• EC Number: 210-651-4
• MDL Number: MFCD00009156
• Beilstein Number: 520909
• PubChem SID: 162072180; 24894402
• PubChem CID: 246929

CALCULATED PROPERTIES

• Acid pKa: 13.609955
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8559024
• LogD (pH = 7.4): 2.8559022
• Log P: 2.622569
• Molar Refractivity: 61.3271 cm^3
• Polarizability: 24.05437 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane,
• Apperance: colorless to Pale Yellow Liquid
• Boiling Point: 275-276°C; 275-276°C; 276 °C(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.033; 1.036 g/mL at 25 °C(lit.)
• Refractive Index: 1.5 00; n20/D 1.5(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3COCH(CH2C6H5)CO2C2H5

DETAILS

MP Biomedicals - 05203401

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E13202

Packaging
25 g in glass bottle