ethyl 2-oxo-4-phenylbutanoate

• ChemBase ID: 145759
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: CCOC(=O)C(=O)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: STPXIOGYOLJXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-4-phenylbutanoate
• IUPAC Traditional name: ethyl 2-oxo-4-phenylbutanoate
• Synonyms: 2-Oxo-4-phenylbutyric acid ethyl ester; Ethyl 2-oxo-4-phenylbutyrate; Ethyl 2-oxo-4-phenylbutanoate; 2-氧代苯丁酸乙酯; 2-氧代-4-苯基丁酸乙酯

Database IDs

• CAS Number: 64920-29-2
• EC Number: 265-276-9
• MDL Number: MFCD00037533
• Beilstein Number: 2725083
• PubChem SID: 24863381; 162239961; 24886898
• PubChem CID: 562087

CALCULATED PROPERTIES

• Acid pKa: 17.605436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0808177
• LogD (pH = 7.4): 3.0808177
• Log P: 3.0808177
• Molar Refractivity: 56.8303 cm^3
• Polarizability: 22.214655 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-133°C/2mm; 132 °C/2 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.09; 1.091 g/mL at 25 °C(lit.)
• Refractive Index: 1.5020; n20/D 1.504; n20/D 1.504(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 90+%; 95+%; 97%
• Grade: purum
• Linear Formula: C6H5CH2CH2COCOOCH2CH3

DETAILS

Sigma Aldrich - 375322

Packaging
5, 25 mL in glass bottle