CAS 1012342-24-3

Ethyl 3-(1-cyano-1-methylethyl)benzoate

Description:

Ethyl 3-(1-cyano-1-methylethyl)benzoate is an organic compound characterized by its ester functional group, which is derived from benzoic acid and ethanol. This compound features a cyano group attached to a branched alkyl chain, specifically a 1-cyano-1-methylethyl group, which contributes to its unique chemical properties. The presence of the cyano group introduces polarity, enhancing its reactivity and potential applications in organic synthesis. Ethyl 3-(1-cyano-1-methylethyl)benzoate is typically a colorless to pale yellow liquid with a pleasant odor, making it suitable for use in fragrances and flavoring agents. Its molecular structure allows for various interactions, including hydrogen bonding and dipole-dipole interactions, which can influence its solubility in different solvents. Additionally, this compound may exhibit biological activity, making it of interest in pharmaceutical research. As with many organic compounds, safety precautions should be observed when handling it, as it may pose health risks if ingested or inhaled.

Formula: C₁₃H₁₅NO₂

InChI: InChI=1S/C13H15NO2/c1-4-16-12(15)10-6-5-7-11(8-10)13(2,3)9-14/h5-8H,4H2,1-3H3

InChI key: InChIKey=ZXGFTYIAZHFBJH-UHFFFAOYSA-N

SMILES: C(C#N)(C)(C)C1=CC(C(OCC)=O)=CC=C1

Synonyms:

• Benzoic acid, 3-(1-cyano-1-methylethyl)-, ethyl ester
• Ethyl 3-(1-cyano-1-methylethyl)benzoate