116807
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:
Molecular Weight:
164.20
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
224-987-4
Beilstein/REAXYS Number:
2044322
MDL number:
Assay:
98%
Form:
solid
InChI key
ZZEWMYILWXCRHZ-UHFFFAOYSA-N
InChI
1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
SMILES string
CC(CC(O)=O)c1ccccc1
assay
98%
form
solid
bp
170-172 °C/20 mmHg (lit.)
Quality Level
density
1.515 g/mL at 25 °C (lit.)
functional group
carboxylic acid, phenyl
Related Categories
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.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Gloves, type N95 (US)
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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
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
K G Moorhouse et al.
Biochemical pharmacology, 41(8), 1179-1185 (1991-04-15)
The formation of neutral lipophilic metabolites from five xenobiotic carboxylic acids was studied in isolated rat hepatocytes. Oleic acid was used as a positive control. Rates of formation of lipids lay in the order: oleic acid greater than phytanic acid
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