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Sigma-Aldrich

3-Phenylbutyric acid

98%

Synonym(s):

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

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About This Item

Linear Formula:
CH3CH(C6H5)CH2COOH
CAS Number:
4593-90-2
Molecular Weight:
164.20
Beilstein/REAXYS Number:
2044322
EC Number:
224-987-4
MDL number:
MFCD00002725
UNSPSC Code:
12352100
PubChem Substance ID:
24847305

Quality Level

100

assay

98%

form

solid

bp

170-172 °C/20 mmHg (lit.)

mp

35-38 °C (lit.)

density

1.515 g/mL at 25 °C (lit.)

SMILES string

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)

InChI key

ZZEWMYILWXCRHZ-UHFFFAOYSA-N

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General description

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.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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
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
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
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
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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