CAS 126070-21-1

Benzoic acid, 4-hydroxy-, ethyl-d5 ester

Description:

Benzoic acid, 4-hydroxy-, ethyl-d5 ester, also known as ethyl 4-hydroxybenzoate-d5, is an ester derived from benzoic acid and ethanol, where the hydroxyl group is positioned at the para position relative to the carboxylic acid group. This compound is characterized by its molecular structure, which includes a benzene ring with a hydroxyl group and an ethyl ester functional group. The presence of deuterium (d5) indicates that five hydrogen atoms in the ethyl group have been replaced with deuterium isotopes, making it useful in various applications, including studies involving isotopic labeling. Benzoic acid derivatives are known for their antimicrobial properties and are often used as preservatives in food and cosmetics. The compound is typically a colorless to pale yellow liquid with a pleasant odor and is soluble in organic solvents. Its stability and reactivity can be influenced by the presence of the hydroxyl group, which can participate in hydrogen bonding and affect the compound's overall chemical behavior.

Formula: C₉H₅D₅O₃

InChI: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3/i1D3,2D2

InChI key: InChIKey=NUVBSKCKDOMJSU-ZBJDZAJPSA-N

SMILES: C(OC(C([2H])([2H])[2H])([2H])[2H])(=O)C1=CC=C(O)C=C1

Synonyms:

• Benzoic acid, 4-hydroxy-, ethyl-d5 ester
• 1,1,2,2,2-Pentadeuterioethyl 4-hydroxybenzoate

Ethyl-d5 Paraben

Controlled Product

CAS: 126070-21-1

Applications Labelled Ethylparaben. An antimicrobial agent used in cosmetic products.
References Gilliland, D., et al.: J. Appl. Bacteriol., 72, 258 (1992), Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1998), Miller, C., et al.: J. Biol. Chem., 272, 32824 (1997), Nakagawa, Y., et al.: Biochem. Pharmacol., 55, 1907 (1998),

Formula: C₉H₅D₅O₃

Color and Shape: Neat

Molecular weight: 171.20

Ref: TR-E925477

Benzoic acid, 4-hydroxy-, ethyl-d5 ester (9CI)

CAS: 126070-21-1

Formula: C₉H₅D₅O₃

Color and Shape: Solid

Molecular weight: 171.2047

Ref: IN-DA000R3C