ethyl (2E)-3-oxo-2-(phenylmethylidene)butanoate

• ChemBase ID: 287841
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: CC(=O)/C(=C\c1ccccc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/c1ccccc1)/C(=O)C
• InChI: InChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+
• InChIKey: AYZGINZXVVKWKV-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-oxo-2-(phenylmethylidene)butanoate
• IUPAC Traditional name: ethylacetoacetate, benzal
• Synonyms: Ethyl 2-benzylidene-3-oxobutanoate

Database IDs

• CAS Number: 620-80-4
• MDL Number: MFCD00521137
• PubChem SID: 180673372
• PubChem CID: 5376216

CALCULATED PROPERTIES

• Acid pKa: 18.424849
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7889903
• LogD (pH = 7.4): 2.7889903
• Log P: 2.7889903
• Molar Refractivity: 62.203 cm^3
• Polarizability: 23.883266 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%