4-tert-Butylbenzoic acid

CAS: 98-73-7

Ref. 3D-FB00911

Product Information

• Name: 4-tert-Butylbenzoic acid
• Synonyms: 4-(1,1-Dimethylethyl)benzoic acid, 4-Tert-Butylbenzoate, 4-Tertiary-butylbenzoic acid, 4-t-Butylbenzoic acid, 4-tert-Butylbenzoesaure, Acide 4-tert-butylbenzoique, Acido 4-Terc-Butilbenzoico, Benzoic Acid, 4-Tert-Butyl-, Benzoic acid, 4-(1,1-dimethylethyl)-, Benzoic acid, p-tert-butyl-, Butylbenzoicacid, Nsc 4802, P-Tert-Butyl-Benzoic Acid, P-Tert-Butylbenzoesaeure, Para Tertiary Butylbenzoic Acid, Para-tert butyl benzoic acid, Ptbba, p-t-Butylbenzoic acid, p-tert-Butylbenzoic acid, p-tert-Butylphenylcarboxylic acid

Description

4-tert-Butylbenzoic acid is a 4-dimethylaminobenzoic acid derivative that has been used as a potential antidepressant. It has shown to have a high solubility in water, which may be due to hydrogen bonding interactions with the amino group of cyclen. The binding constants for 4-tert-butylbenzoic acid and cyclen have been found to be stronger than those for 4-dimethylaminobenzoic acid and cyclen. This suggests that 4-tert-butylbenzoic acid is more potent than 4-dimethylaminobenzoic acid. Process optimization studies on the synthesis of this compound have been carried out using x-ray crystal structures to determine optimum conditions. In vitro experiments using human urine samples revealed that the concentration of 4-tert-butylbenzoic acid was higher in urine samples containing amines than those without amines, suggesting that it may

• Brand: Biosynth

Chemical properties

• Molecular weight: 178.23 g/mol
• Formula: C₁₁H₁₄O₂
• Purity: Min. 95%
• InChI: InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
• InChI key: InChIKey=KDVYCTOWXSLNNI-UHFFFAOYSA-N
• SMILES: CC(C)(C)c1ccc(C(=O)O)cc1