ethyl 2-oxo-4-(2H5)phenylbutanoate

• ChemBase ID: 168708
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1ccccc1CCC(=O)C(=O)OCC
• 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-(^2H₅)phenylbutanoate
• IUPAC Traditional name: ethyl 2-oxo-4-(^2H₅)phenylbutanoate
• Synonyms: Ethyl 2-Oxo-4-phenylbutanoate-d5; Ethyl 4-Phenyl-2-oxobutanoate-d5; Ethyl 4-Phenyl-2-oxobutyrate-d5; Ethyl Benzylpyruvate-d5; Ethyl 2-Oxo-4-phenylbutyrate-d5; α-Oxo-benzenebutanoic Acid Ethyl Ester-d5; 2-Oxo-4-phenylbutyric Acid Ethyl Ester-d5; 4-Phenyl-2-oxobutyric Acid Ethyl Ester-d5

Database IDs

• CAS Number: 1189911-53-2
• PubChem SID: 162262840
• PubChem CID: 71316651

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: 22.236317 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless to Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer