ethyl 3-oxo-2-phenylbutanoate

• ChemBase ID: 302449
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: CCOC(=O)C(c1ccccc1)C(=O)C
• Canonical SMILES: CCOC(=O)C(c1ccccc1)C(=O)C
• InChI: InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
• InChIKey: PWRUKIPYVGHRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-2-phenylbutanoate
• IUPAC Traditional name: ethyl 3-oxo-2-phenylbutanoate
• Synonyms: 2-Phenylacetoacetic acid ethyl ester; Ethyl 2-phenylacetoacetate; 2-苯基乙酰乙酸乙酯

Database IDs

• CAS Number: 5413-05-8
• EC Number: 226-500-0
• MDL Number: MFCD00040490
• Beilstein Number: 1912655

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4072528
• Log P: 2.1780005
• Molar Refractivity: 56.7261 cm^3
• Polarizability: 22.211771 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.424688
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4112823

PROPERTIES

Physical Property

• Boiling Point: 140-144°C/10mm
• Density: 1.085
• Refractive Index: 1.5130

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否

Product Information

• Purity: 97%