CAS 845781-47-7

4-(1,1-Dimethylethyl)-β-methyl-δ-oxobenzenepentanoic acid

Description:

4-(1,1-Dimethylethyl)-β-methyl-δ-oxobenzenepentanoic acid, with the CAS number 845781-47-7, is a chemical compound characterized by its complex structure that includes a benzenoid system and multiple functional groups. This compound features a pentanoic acid backbone, which contributes to its carboxylic acid functionality, making it potentially acidic in nature. The presence of a β-methyl group and a tert-butyl substituent (1,1-dimethylethyl) indicates steric hindrance, which can influence its reactivity and solubility. The δ-oxo group suggests that the compound may exhibit keto-enol tautomerism, affecting its chemical behavior in various reactions. Its unique structure may impart specific biological activities or properties, making it of interest in fields such as pharmaceuticals or agrochemicals. The compound's stability, solubility, and reactivity would depend on the surrounding conditions, including pH and temperature. Overall, this compound exemplifies the complexity and diversity of organic molecules, with potential applications based on its chemical characteristics.

Formula: C₁₆H₂₂O₃

InChI: InChI=1S/C16H22O3/c1-11(10-15(18)19)9-14(17)12-5-7-13(8-6-12)16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)

InChI key: InChIKey=NPXVVJVOXBGDSA-UHFFFAOYSA-N

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

Synonyms:

• 4-(1,1-Dimethylethyl)-β-methyl-δ-oxobenzenepentanoic acid
• Benzenepentanoic acid, 4-(1,1-dimethylethyl)-beta-methyl-delta-oxo-
• Benzenepentanoic acid, 4-(1,1-dimethylethyl)-β-methyl-δ-oxo-
• 5-(4-tert-Butylphenyl)-3-methyl-5-oxopentanoic acid