CAS 4593-90-2

3-Phenylbutyric acid

Description:

3-Phenylbutyric acid, with the CAS number 4593-90-2, is an organic compound characterized by its carboxylic acid functional group and a phenyl group attached to a butyric acid backbone. This compound typically appears as a white to off-white solid and is known for its relatively low solubility in water, while being more soluble in organic solvents. The presence of the phenyl group contributes to its aromatic properties, influencing its reactivity and interactions with other molecules. 3-Phenylbutyric acid is of interest in various fields, including pharmaceuticals and organic synthesis, due to its potential applications in drug development and as a building block for more complex chemical structures. Its molecular structure allows for various functionalization possibilities, making it a versatile compound in synthetic chemistry. Additionally, it may exhibit biological activity, which can be explored in medicinal chemistry contexts. Safety data should be consulted for handling and usage, as with any chemical substance.

Formula: C₁₀H₁₂O₂

InChI: InChI=1/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

InChI key: InChIKey=ZZEWMYILWXCRHZ-UHFFFAOYSA-N

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

Synonyms:

• (RS)-3-Phenylbutanoic acid
• (±)-β-Phenylbutyric acid
• 3-Phenylbutanoic Acid
• Benzenepropanoic acid, β-methyl-
• Hydrocinnamic acid, β-methyl-
• NSC 177801
• NSC 67346
• β-Methylbenzenepropanoic acid
• β-Methylhydrocinnamic acid
• 3-Phenylbutyric acid
• RARECHEM AL BE 0683
• (+/-)-BETA-METHYLHYDROCINNAMIC ACID
• BETA-PHENYL-N-BUTYRIC ACID
• b-methyl benzenepropanoic acid
• (±)-β-Methylhydrocinnamic acid, (±)-3-Phenylbutyric acid
• 3-PHENYLBUTYRIC ACID 99%

3-Phenylbutanoic acid

CAS: 4593-90-2

Formula: C₁₀H₁₂O₂

Purity: 98%

Color and Shape: Solid

Molecular weight: 164.2011

Ref: IN-DA003JVM

3-Phenylbutyric acid

CAS: 4593-90-2

3-Phenylbutyric acid

Purity: ≥95%

Molecular weight: 164.2g/mol

Ref: 54-BUP18192

3-Phenylbutyric acid

CAS: 4593-90-2

3-Phenylbutyric acid

Purity: 98%

Molecular weight: 164.20g/mol

Ref: 54-OR936346

3-Phenylbutyric acid

CAS: 4593-90-2

3-Phenylbutyric acid is a hydrolysis product of butyric acid. It can be formed by the hydrolysis of phytanic acid, benzoate, or 2-phenylbutyric acid. 3-Phenylbutyric acid is often used as a substrate for lipase enzymes in industrial applications. The binding of 3-phenylbutyric acid to the enzyme's active site has been studied using molecular modeling and computer simulations. The enzyme hormone-sensitive lipase is most commonly used for this purpose. Lipases are also used in analytical methods to determine the concentration of 3-phenylbutyric acid in a sample.

Formula: CH₃CH

Purity: Min. 95%

Molecular weight: 164.2 g/mol

Ref: 3D-EAA59390

3-Phenylbutyric acid

CAS: 4593-90-2

3-Phenylbutyric acid, from compost soil, metabolizes via benzene and side-chain oxidation.

Formula: C₁₀H₁₂O₂

Purity: 98.26%

Color and Shape: Solid

Molecular weight: 164.2

Ref: TM-T19125