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Atomfair 3-Phenyl-2-propen-1-yl 3-oxobutanoate C13H14O3 CAS 57582-46-4

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…

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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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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

Liability Release

By purchasing, the buyer agrees to:

  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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