50722-38-8
| Name | 3-ACETYLDEOXYNIVALENOL |
| CAS | 50722-38-8 |
| EINECS(EC#) | 621-771-5 |
| Molecular Formula | C17H22O7 |
| MDL Number | MFCD00135964 |
| Molecular Weight | 338.35 |
| MOL File | 50722-38-8.mol |
Chemical Properties
| Melting point | 185.75°C |
| Boiling point | 394.5°C (rough estimate) |
| density | 1.2179 (rough estimate) |
| refractive index | 1.4790 (estimate) |
| Fp | 2 °C |
| storage temp. | -20°C |
| solubility | DMF: 30 mg/ml; DMSO: 25 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 10 mg/ml |
| form | neat |
| pka | 11.84±0.70(Predicted) |
| biological source | Fusarium roseum |
| Major Application | cleaning products cosmetics food and beverages personal care |
| InChI | 1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 |
| InChIKey | ADFIQZBYNGPCGY-HTJQZXIKSA-N |
| SMILES | CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]4C=C(C)C(=O)[C@@H](O)[C@]24CO |
| LogP | -0.448 (est) |
Safety Data
| Hazard Codes | T,Xn,F |
| Risk Statements | |
| Safety Statements | |
| RIDADR | UN 2811 6.1/PG 2 |
| WGK Germany | 3 |
| RTECS | YD0150000 |
| HazardClass | 6.1(a) |
| PackingGroup | I |
| HS Code | 29329990 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Acute Tox. 4 Dermal Acute Tox. 4 Inhalation Acute Tox. 4 Oral Eye Irrit. 2 Flam. Liq. 2 |