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| | 3-Phenylbutyric acid Basic information |
| | 3-Phenylbutyric acid Chemical Properties |
| Melting point | 35-38 °C(lit.) | | Boiling point | 170-172 °C20 mm Hg(lit.) | | density | 1.515 g/mL at 25 °C(lit.) | | refractive index | 1.5160 (estimate) | | Fp | 77 °F | | storage temp. | Store at -20°C | | pka | 4.67±0.10(Predicted) | | form | Solid | | color | White to off-white | | Optical Rotation | -0.1700°(C=1g/100ml CHCL3) | | Water Solubility | 9.254g/L(30 ºC) | | BRN | 2044322 | | InChI | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) | | InChIKey | ZZEWMYILWXCRHZ-UHFFFAOYSA-N | | SMILES | C1(=CC=CC=C1)C(C)CC(=O)O | | CAS DataBase Reference | 4593-90-2(CAS DataBase Reference) |
| Hazard Codes | Xi,F | | Risk Statements | 36/37/38-10 | | Safety Statements | 22-24/25-36-26-16 | | RIDADR | 1325 | | WGK Germany | 3 | | HazardClass | 4.1 | | PackingGroup | III | | HS Code | 2916399090 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 3-Phenylbutyric acid Usage And Synthesis |
| Uses | 3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil. | | Definition | ChEBI: 3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid. | | Synthesis Reference(s) | Tetrahedron Letters, 21, p. 2181, 1980 DOI: 10.1016/S0040-4039(00)78992-1 | | General Description | 3-Phenylbutyric acid is a metabolite of the oxidation of sec-octylbenzene. |
| | 3-Phenylbutyric acid Preparation Products And Raw materials |
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