Description

3-Phenyl-2-propen-1-yl 3-oxobutanoate (CAS No. 57582-46-4) is a high-purity organic ester compound with the molecular formula C₁₃H₁₄O₃. This specialized chemical, also known by its IUPAC name 3-phenylprop-2-enyl 3-oxobutanoate, features a conjugated phenylpropenyl group linked to a 3-oxobutanoate moiety, making it a valuable intermediate in synthetic organic chemistry. Its unique structure lends itself to applications in fragrance synthesis, pharmaceutical research, and polymer chemistry. Available in >95% purity (GC), this compound is supplied as a clear to pale-yellow liquid with a characteristic ester-like odor. Proper storage under inert atmosphere at 2-8°C is recommended to maintain stability. This product is intended for research and development purposes only.

Properties

• CAS Number: 57582-46-4
• Complexity: 262
• IUPAC Name: cinnamyl 3-oxobutanoate
• InChI: InChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3
• InChI Key: BDCAQAAKRKWXFW-UHFFFAOYSA-N
• Exact Mass: 218.094294304
• Molecular Formula: C13H14O3
• Molecular Weight: 218.25
• SMILES: CC(=O)CC(=O)OCC=CC1=CC=CC=C1
• Topological: 43.4
• Monoisotopic Mass: 218.094294304
• Synonyms: 57582-46-4, 3-Phenyl-2-propen-1-yl 3-oxobutanoate, 3-phenylprop-2-enyl 3-oxobutanoate, [(E)-3-phenylprop-2-enyl] 3-oxobutanoate, Benzalacetessigester, SCHEMBL5799249, BDCAQAAKRKWXFW-UHFFFAOYSA-N, DTXSID101285951, DB-072343

Application

3-Phenyl-2-propen-1-yl 3-oxobutanoate serves as a key intermediate in the synthesis of flavor and fragrance compounds, particularly those with cinnamon-like aromatic profiles. In pharmaceutical research, it finds use as a building block for more complex molecules due to its reactive β-ketoester functionality. The compound’s conjugated system makes it potentially useful in polymer chemistry as a monomer or cross-linking agent.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 11 of 11 companies. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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