554-35-8
| Name | LINAMARIN |
| CAS | 554-35-8 |
| Molecular Formula | C10H17NO6 |
| MDL Number | MFCD00036209 |
| Molecular Weight | 247.25 |
| MOL File | 554-35-8.mol |
Chemical Properties
| Appearance | White Crystalline Solid |
| Melting point | 142-143°C |
| alpha | D18 -29° |
| Boiling point | 390.28°C (rough estimate) |
| density | 1.2868 (rough estimate) |
| refractive index | 1.4610 (estimate) |
| storage temp. | 2-8°C |
| solubility | Soluble in DMSO, Methanol, and Ethanol |
| form | solid |
| pka | 12.73±0.70(Predicted) |
| color | White or off-white |
| Optical Rotation | [α]/D -26.5±2.0°, c = 1 in H2O |
| Stability: | Acid Sensitive |
| InChI | InChI=1/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/s3 |
| InChIKey | QLTCHMYAEJEXBT-QHXZDXPMNA-N |
| SMILES | [C@H]1(OC(C)(C)C#N)[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:0,7,9,10,12,r| |
Safety Data
| Hazard Codes | Xn |
| Risk Statements | |
| Safety Statements | |
| WGK Germany | 3 |
| RTECS | TZ4850000 |
| HS Code | 29400090 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Acute Tox. 4 Oral Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |
| Hazardous Substances Data | 554-35-8(Hazardous Substances Data) |