CAS 898765-10-1

2-(2,2-Dimethyl-1-oxobutyl)benzonitrile

Description:

2-(2,2-Dimethyl-1-oxobutyl)benzonitrile, identified by its CAS number 898765-10-1, is an organic compound characterized by its structural features, which include a benzonitrile moiety and a branched alkyl chain. The presence of the nitrile functional group (-C≡N) indicates that it has potential applications in organic synthesis and as an intermediate in the production of pharmaceuticals or agrochemicals. The compound's branched alkyl chain, specifically the 2,2-dimethyl-1-oxobutyl group, contributes to its steric properties and may influence its solubility and reactivity. Typically, compounds of this nature exhibit moderate polarity, which can affect their interaction with solvents and other chemical species. Additionally, the presence of the aromatic ring suggests potential for π-π stacking interactions, which can be relevant in various chemical contexts, including material science and drug design. Overall, the unique combination of functional groups and structural characteristics makes this compound of interest in various fields of chemistry.

Formula: C₁₃H₁₅NO

InChI: InChI=1S/C13H15NO/c1-4-13(2,3)12(15)11-8-6-5-7-10(11)9-14/h5-8H,4H2,1-3H3

InChI key: InChIKey=YGVNXUHHGVNJFA-UHFFFAOYSA-N

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

Synonyms:

• 2-(2,2-Dimethyl-1-oxobutyl)benzonitrile
• Benzonitrile, 2-(2,2-dimethyl-1-oxobutyl)-