CAS Number4593-90-2
Synonymsb-Phenylbutyric acid; 3-Phenylbutyric acid; MFCD00002725; (RS)-3-Phenylbutanoic acid; (/-)-3-phenylbutyric acid; EINECS 224-987-4; RARECHEM AL BE 0683; b-Phenyl-n-butyric acid; β-Phenyl-n-butyric acid; β-Methylbenzenepropanoic acid; 3-phenylbutyrate; 3-Phenylbutanoic acid; b-methyl benzenepropanoic acid; b-Methylbenzenepropanoic acid; 3-S-phenyl-1-butanoic acid
Molecular FormulaCH3CH(C6H5)CH2COOH
Molecular Weight164.20
Purity98%
Density1.1±0.1 g/cm3
Boiling Point170-172 °C/20 mmHg (lit.)
Melting Point35-38 °C (lit.)
Appearancesolid
EINECS224-987-4
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 4593-90-2 |
| Catalog No. | 2A-9031053 |
| Chinese Name | 3-苯基丁酸 |
| Synonyms | b-Phenylbutyric acid; 3-Phenylbutyric acid; MFCD00002725; (RS)-3-Phenylbutanoic acid; (/-)-3-phenylbutyric acid; EINECS 224-987-4; RARECHEM AL BE 0683; b-Phenyl-n-butyric acid; β-Phenyl-n-butyric acid; β-Methylbenzenepropanoic acid; 3-phenylbutyrate; 3-Phenylbutanoic acid; b-methyl benzenepropanoic acid; b-Methylbenzenepropanoic acid; 3-S-phenyl-1-butanoic acid |
| Molecular Formula | CH3CH(C6H5)CH2COOH |
| Molecular Weight | 164.20 |
| Purity | 98 |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 170-172 °C/20 mmHg (lit.) |
| Melting Point | 35-38 °C (lit.) |
| Appearance | solid |
| Storage Condition | Store at room temperature, away from light, in a v |
| Packaging | III |
| Application | 3-Phenylbutyric acid is metabolized through initial oxidation of the benzene ring and initial oxidation of the side chain and can be used to isolate Rhodococcus rhodochrous PB1 from compost soil. |
| EINECS | 224-987-4 |
| HTC | 2916399090 |
| PubChem ID | 24847305 |
| MDL Number | MFCD00002725 |
| 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) |
| InChI Key | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
| Beilstein/REAXYS | 2044322 |
| NACRES Code | NA.22 |
| UNSPSC | 12352100 |
| Hazard Symbols | 4.1 |
| MSDS | msds/31053_1_4593_90_2.pdf |
| Use of | 3-Phenylbutyric acid is metabolized by initial oxidation of the benzene ring and by initial oxidation of the side chain. 3-Phenylbutyric acid can be used to isolate Rhodococcus rhodochrous PB1 from compost soil[1][2]. Properties Articles11 Name 3-phenylbutyric acid Synonym More Synonyms 3-Phenylbutyric acid Biological Activity Description 3-Phenylbutyric acid is metabolized by initial oxidation of the benzene ring and by initial oxidation of the side chain. 3-Phenylbutyric acid can be used to isolate Rhodococcus rhodochrous PB1 from compost soil[1][2]. Related Catalog Research Areas >> Metabolic Disease References [1]. Simoni S, et al. Enantioselective Metabolism of Chiral 3-Phenylbutyric Acid, an Intermediate of Linear Alkylbenzene Degradation, by Rhodococcus rhodochrous PB1. Appl Environ Microbiol. 1996 Mar;62(3):749-55. [2]. Sariaslani FS, et al. Degradation of 3-phenylbutyric acid by Pseudomonas sp. J Bacteriol. 1982 Oct;152(1):411-21. Chemical & Physical Properties Molecular Formula C10H12O2 Exact Mass 164.083725 PSA 37.30000 Index of Refraction 1.531 InChIKey ZZEWMYILWXCRHZ-UHFFFAOYSA-N Safety Information Personal Protective Equipment Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter Hazard Codes Xi: Irritant; RIDADR 1325 WGK Germany 3 Packaging Group III Hazard Class 4.1 HS Code 2916399090 Synthetic Route carbon monoxide 201230-82-2 α-methyls... 2-Methyl-2-phen... 3-Phenylbutyric... Bromobenzene Crotonic acid 3-Phenylbutyric... hyacinth butana... 16251-77-7 3-Phenylbutyric... Literature: Watanabe, Yoshihito; Ishimura, Yuzuru Journal of the American Chemical Society, 1989 , vol. 111, # 20 p. 8047 - 8049 Precursor & DownStream Precursor 9 CAS#:201230-82-2 carbon monoxide CAS#:98-83-9 α-methylstyrene CAS#:108-86-1 Bromobenzene CAS#:107-93-7 Crotonic acid DownStream 10 CAS#:6072-57-7 3-Methylindanone CAS#:1004-63-3 (1S)-1-methyl-1... CAS#:3461-39-0 methyl-3-phenyl... CAS#:36318-77-1 [1-(dichloromet... |
| Tax Rebate | 9.0% |
| Supervision | None MFN tariff: 6.5% Ordinary tariff: 30.0% |
| Transport Info | Product name: Summary 2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0% |
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