CAS 100453-11-0

Ethyl 2-cyano-2-ethyl-3-methylhexanoate

Description:

Ethyl 2-cyano-2-ethyl-3-methylhexanoate is an organic compound characterized by its ester functional group, which is derived from the reaction of ethyl alcohol and a cyano-substituted hexanoic acid. This compound features a cyano group (-CN) attached to a hexanoate chain, which contributes to its unique chemical properties. It is typically a colorless to pale yellow liquid with a fruity odor, indicative of its ester nature. Ethyl 2-cyano-2-ethyl-3-methylhexanoate is soluble in organic solvents and exhibits moderate polarity due to the presence of both the ester and cyano groups. Its molecular structure allows for potential applications in organic synthesis, particularly in the production of pharmaceuticals and agrochemicals. Additionally, the presence of the cyano group may impart specific reactivity, making it useful in various chemical transformations. Safety data should be consulted for handling, as with many organic compounds, it may pose health risks if ingested or inhaled.

Formula: C₁₂H₂₁NO₂

InChI: InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3

InChI key: InChIKey=FOGOQVLUCORCHH-UHFFFAOYSA-N

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

Synonyms:

• 2-Cyano-2-Ethyl-3-Methylexanoic Acid Ethyl Ester
• 2-Cyano-2-Ethyl-3-Methylhexanoic Acid Ethyl Ester
• Ethyl 2-Cyano-2-Ethyl-3-Methylhexanoate
• Ethyl-1-methylbutylcyanoacetic acid, ethyl ester
• Hexanoic acid, 2-cyano-2-ethyl-3-methyl-, ethyl ester

Ethyl 1-methylbutyl cyanoacetate

CAS: 100453-11-0

Formula: C₁₂H₂₁NO₂

Molecular weight: 211.3006

Ref: IN-DA00020O

2-Cyano-2-ethyl-3-methylhexanoic Acid Ethyl Ester-d5

Controlled Product

CAS: 100453-11-0

Applications 2-Cyano-2-ethyl-3-methylhexanoic Acid Ethyl Ester-d5 is an intermediate in the synthesis of isotope labelled Pentobarbital (P276000) derivatives.
References Tabern, D.L., et al.: J. Am. Chem. Soc., 56, 1139 (1934);

Formula: C₁₂D₅H₁₆NO₂

Color and Shape: Neat

Molecular weight: 216.332

Ref: TR-C980032