23282-20-4
| Name | NIVALENOL |
| CAS | 23282-20-4 |
| EINECS(EC#) | 621-749-5 |
| Molecular Formula | C15H20O7 |
| MDL Number | MFCD00133673 |
| Molecular Weight | 312.32 |
| MOL File | 23282-20-4.mol |
Chemical Properties
| Melting point | 222-223℃ |
| alpha | 24D +21.54° (c = 1.3 in ethanol) |
| Boiling point | 372.24°C (rough estimate) |
| density | 1.2307 (rough estimate) |
| refractive index | 1.4790 (estimate) |
| Fp | 2 °C |
| storage temp. | 2-8°C |
| solubility | DMF: 30 mg/ml; DMSO: 25 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 10 mg/ml |
| form | neat |
| pka | 11.78±0.70(Predicted) |
| color | Crystals from MeOH |
| Henry's Law Constant | 1.4×1010 mol/(m3Pa) at 25℃, HSDB (2015) |
| Major Application | cleaning products cosmetics food and beverages personal care |
| InChI | 1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1 |
| InChIKey | UKOTXHQERFPCBU-XBXCNEFVSA-N |
| SMILES | [H][C@]12O[C@]3([H])[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]1(CO)[C@H](O)C(=O)C(C)=C2 |
| LogP | -1.558 (est) |
Safety Data
| Hazard Codes | T+,Xn,F |
| Risk Statements | |
| Safety Statements | |
| RIDADR | UN 2811 6.1/PG 1 |
| WGK Germany | 3 |
| RTECS | YD0165000 |
| HazardClass | 6.1(a) |
| PackingGroup | I |
| HS Code | 38220090 |
| 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 |
| Hazardous Substances Data | 23282-20-4(Hazardous Substances Data) |
| Toxicity |