| Identification | Back Directory | [Name]
(S)-3-PHENYLBUTYRIC ACID | [CAS]
772-15-6 | [Synonyms]
(S)-3-PHENYLBUTYRIC ACID
(3S)-3-Phenylbutyric acid
(S)-3-Phenylbutanoic acid
(3S)-3-Phenylbutanoic acid
(S)-3-Phenylisobutyric acid
[S,(+)]-2-Benzylpropionic acid
(s)-β-methylhydrocinnamic acid
(S)-α-Methylbenzenepropionic acid
(S)-BETA-METHYLHYDROCINNAMIC ACID
(2S)-2-Methyl-3-phenylpropanoic acid
[S,(+)]-2-Methyl-3-phenylpropionic acid
(S)-3-Phenylbutyric acid >=99.0% (sum of enantiomers, HPLC) | [Molecular Formula]
C10H12O2 | [MDL Number]
MFCD00077842 | [MOL File]
772-15-6.mol | [Molecular Weight]
164.2 |
| Chemical Properties | Back Directory | [Boiling point ]
94-95 °C0.3 mm Hg(lit.) | [density ]
1.069 g/mL at 20 °C(lit.) | [refractive index ]
n20/D 1.518 | [form ]
liquid | [pka]
4.67±0.10(Predicted) | [Optical Rotation]
[α]20/D +57±2°, c =1% in benzene | [InChI]
1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1 | [InChIKey]
ZZEWMYILWXCRHZ-QMMMGPOBSA-N | [SMILES]
C[C@@H](CC(O)=O)c1ccccc1 |
| Hazard Information | Back Directory | [Chemical Properties]
optical purity >99% | [Uses]
(S)-3-Phenylbutyric Acid is used as a sole carbon and energy source in the isolation of Rhodococcus rhodochrous PB1 from compost soil.Also, it is used in the design and synthesis of 2-Acylaminopyridin-4-ylimidazoles as p38 MAP kinase inhibitors in the treatment of many inflammatory disorders. | [Purification Methods]
Purify the acids as the 2-isomer above, i.e. by distillation, but under a good vacuum. [Prelog & Scherrer Helv Chim Acta 42 2227 1959, Levene & Marker J Biol Chem 93 761 1932, 100 685 1933, Cram J Am Chem Soc 74 2137 1952.] The R-amide crystallises from H2O, with m 101.5-102o, and [] 20 -16.5o (c 1.2, EtOH). The racemic acid has m 39-40o, b 134-136o/6mm, 158o/12mm [Marvel et al. J Am Chem Soc 62 3499 1940]. [Beilstein 9 IV 1813.] |
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