CAS 874978-87-7

Benzoic acid, 4,4'-(1,3-butadiyne-1,4-diyl)bis-, diheptyl ester

Description:

Benzoic acid, 4,4'-(1,3-butadiyne-1,4-diyl)bis-, diheptyl ester, identified by CAS number 874978-87-7, is an organic compound characterized by its structure, which includes a benzoic acid moiety linked to a butadiyne chain and two heptyl ester groups. This compound exhibits properties typical of esters, such as being relatively non-polar, which can influence its solubility in organic solvents. The presence of the butadiyne linkage introduces a degree of rigidity and potential for conjugation, which may affect its reactivity and interaction with other molecules. Additionally, the heptyl groups contribute to its hydrophobic characteristics, making it less soluble in water. The compound may be of interest in various applications, including materials science and organic synthesis, due to its unique structural features. As with many organic compounds, safety data should be consulted for handling and usage, as it may pose health or environmental risks.

Formula: C₃₂H₃₈O₄

InChI: InChI=1S/C32H38O4/c1-3-5-7-9-13-25-35-31(33)29-21-17-27(18-22-29)15-11-12-16-28-19-23-30(24-20-28)32(34)36-26-14-10-8-6-4-2/h17-24H,3-10,13-14,25-26H2,1-2H3

InChI key: CMEJNAYEGSXHKQ-UHFFFAOYSA-N

SMILES: CCCCCCCOC(=O)C1=CC=C(C=C1)C#CC#CC2=CC=C(C=C2)C(=O)OCCCCCCC