53866-34-5
| Name | ESTRONE-2,4,16,16-D4 |
| CAS | 53866-34-5 |
| Molecular Formula | C18H18D4O2 |
| MDL Number | MFCD01074157 |
| Molecular Weight | 274.39 |
| MOL File | 53866-34-5.mol |
Chemical Properties
| Melting point | 258-260 °C(lit.) |
| storage temp. | -20°C Freezer |
| solubility | Chloroform (Slightly, Heated), DMSO (Sparingly), Ethanol (Slightly, Sonicated) |
| form | Solid |
| color | White to Pale Orange |
| Optical Rotation | [α]20/D +161°, c = 1 in dioxane |
| InChI | 1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3D,7D2,10D |
| InChIKey | DNXHEGUUPJUMQT-QSPUTOQOSA-N |
| SMILES | [2H]c1cc2[C@H]3CC[C@@]4(C)[C@@H](CC([2H])([2H])C4=O)[C@@H]3CCc2c([2H])c1O |
| CAS Number Unlabeled | 53-16-7 |
Safety Data
| Hazard Codes | T |
| Risk Statements | |
| Safety Statements | |
| WGK Germany | 3 |
| HS Code | 28459000 |
| Storage Class | 6.1C - Combustible acute toxic Cat.3 toxic compounds or compounds which causing chronic effects |
| Hazard Classifications | Carc. 2 Lact. Repr. 1A |