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3-Phenylbutyric acid

Name: 3-Phenylbutyric acid
Brand: ALDRICH

98%

Synonyme(s) :

(±)-3-Phenylbutyric acid, (±)-β-Methylhydrocinnamic acid

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About This Item

Formule linéaire :

CH₃CH(C₆H₅)CH₂COOH

Numéro CAS:

4593-90-2

Poids moléculaire :

164.20

Numéro Beilstein :

2044322

Numéro CE :

224-987-4

Numéro MDL:

MFCD00002725

Code UNSPSC :

12352100

ID de substance PubChem :

24847305

Nomenclature NACRES :

NA.22

Pureté

98%

Forme

solid

Point d'ébullition

170-172 °C/20 mmHg (lit.)

Pf

35-38 °C (lit.)

Densité

1.515 g/mL at 25 °C (lit.)

Chaîne SMILES

CC(CC(O)=O)c1ccccc1

InChI

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

Clé InChI

ZZEWMYILWXCRHZ-UHFFFAOYSA-N

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Catégories apparentées

Synthons (building blocks)

Synthons organiques

Description générale

3-Phenylbutyric acid is a metabolite of the oxidation of sec-octylbenzene.

Application

3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil.

Pictogrammes

GHS07

Mention d'avertissement

Warning

Mentions de danger

H315,H319,H335

Conseils de prudence

P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338

Classification des risques

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Organes cibles

Respiratory system

Code de la classe de stockage

11 - Combustible Solids

Classe de danger pour l'eau (WGK)

WGK 3

Point d'éclair (°F)

Not applicable

Point d'éclair (°C)

Not applicable

Équipement de protection individuelle

Eyeshields, Gloves, type N95 (US)

Certificats d'analyse (COA)

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Sigma-Aldrich

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Enantioselective Metabolism of Chiral 3-Phenylbutyric Acid, an Intermediate of Linear Alkylbenzene Degradation, by Rhodococcus rhodochrous PB1.

S Simoni et al.

Applied and environmental microbiology, 62(3), 749-755 (1996-03-01)

Rhodococcus rhodochrous PB1 was isolated from compost soil by selective culture with racemic 3-phenylbutyric acid as the sole carbon and energy source. Growth experiments with the single pure enantiomers as well as with the racemate showed that only one of

Oxidation of aliphatic, branched chain, and aromatic hydrocarbons by Nocardia cyriacigeorgica isolated from oil-polluted sand samples collected in the Saudi Arabian Desert.

Thi Nhi-Cong Le et al.

Journal of basic microbiology, 50(3), 241-253 (2010-02-10)

A soil bacterium isolated from oil-polluted sand samples collected in the Saudi Arabian Desert has been determined as Nocardia cyriacigeorgica, which has a high capacity of degrading and utilizing a broad range of hydrocarbons. The metabolic pathways of three classes

Degradation of 3-phenylbutyric acid by Pseudomonas sp.

F S Sariaslani et al.

Journal of bacteriology, 152(1), 411-421 (1982-10-01)

Pseudomonas sp. isolated by selective culture with 3-phenylbutyrate (3-PB) as the sole carbon source metabolized the compound through two different pathways by initial oxidation of the benzene ring and by initial oxidation of the side chain. During early exponential growth

Natural diversity to guide focused directed evolution.

Helge Jochens et al.

Chembiochem : a European journal of chemical biology, 11(13), 1861-1866 (2010-08-04)

Simultaneous multiple site-saturation mutagenesis was performed at four active-site positions of an esterase from Pseudomonas fluorescens to improve its ability to convert 3-phenylbutyric acid esters (3-PBA) in an enantioselective manner. Based on an appropriate codon choice derived from a structural

Thermodynamics of hydrogen bond and hydrophobic interactions in cyclodextrin complexes.

P D Ross et al.

Biophysical journal, 71(4), 2144-2154 (1996-10-01)

Values of K, delta G(o), delta H(o), delta S(o) and delta C(po) for the binding reaction of small organic ligands forming 1:1 complexes with either alpha- or beta-cyclodextrin were obtained by titration calorimetry from 15 degrees C to 45 degrees

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