3-Phenylbutyric acid
- Product Name3-Phenylbutyric acid
- CAS4593-90-2
- MFC10H12O2
- MW164.2
- EINECS224-987-4
- MOL File4593-90-2.mol
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) |
| Flash point | 77 °F |
| storage temp. | Store at -20°C |
| pka | 4.67±0.10(Predicted) |
| form | Solid |
| color | White to off-white |
| optical activity | -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) |
Safety Information
| 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 |
