CAS 898778-44-4

Ethyl 4-(1,1-dimethylethyl)-ε-oxobenzenehexanoate

Description:

Ethyl 4-(1,1-dimethylethyl)-ε-oxobenzenehexanoate, identified by its CAS number 898778-44-4, is an organic compound that belongs to the class of esters. This substance features a complex structure characterized by a benzene ring substituted with an ethyl group and a tert-butyl group, along with a hexanoate chain. The presence of the ε-oxobenzene moiety indicates that it contains a ketone functional group adjacent to the benzene ring, which can influence its reactivity and properties. Ethyl esters typically exhibit moderate volatility and are often used in various applications, including as solvents, flavoring agents, or intermediates in organic synthesis. The compound may also display hydrophobic characteristics due to its long hydrocarbon chain, affecting its solubility in different solvents. Additionally, the steric hindrance introduced by the tert-butyl group can impact the compound's reactivity and interactions with other molecules. As with many organic compounds, safety data and handling precautions should be considered when working with this substance.

Formula: C₁₈H₂₆O₃

InChI: InChI=1S/C18H26O3/c1-5-21-17(20)9-7-6-8-16(19)14-10-12-15(13-11-14)18(2,3)4/h10-13H,5-9H2,1-4H3

InChI key: InChIKey=CUCTUKWCZDAENM-UHFFFAOYSA-N

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

Synonyms:

• Ethyl 4-(1,1-dimethylethyl)-ε-oxobenzenehexanoate
• Benzenehexanoic acid, 4-(1,1-dimethylethyl)-ε-oxo-, ethyl ester