HuagongsheHuagongshe Chemistry Print Report · For research reference only
4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2alpha,4alpha,8abeta)-
PYRROLIDINO-[1,2E]-4H-2,4-DIMETHYL-1,3,5-DITHIAZINE · (2S,4S,8aR)-Tetrahydro-2,4-dimethyl-4H-pyrrolo[2,1-d]-1,3,5-dithiazine · 4H-Pyrrolo[2,1-d]-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, (2S,4S,8aR)- · 4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-
Identifiers & Physical Properties
| CAS No. | 116505-60-3 |
|---|---|
| Molecular formula | C8H15NS2 |
| Average molar mass | 189.3 g/mol |
| Monoisotopic mass | 189.06459183 g/mol |
| SMILES | CC1SC(C)N2CCCC2S1 |
| InChIKey | OJEOXDLLIADRBL-UHFFFAOYSA-N |
| PubChem CID | 529068 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 53.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 151 |
| Solubility | very slightly |
| Boiling point | 235.00 °C. @ 760.00 mm Hg275℃ (760 Torr) |
| Melting point | 130.00 °C. @ 760.00 mm Hg |
| Kovats Retention Index | 14621990 |
| Density | 1.18±0.1 g/cm3 (20 ºC 760 Torr) |
| FLAVIS Number | 15.055 | [2S-(2a,4a,8ab)] 2,4-Dimethyl(4H)pyrrolidino [1,2e]- 1,3,5-dithiazine |
| FEMA | 4321 | PYRROLIDINO-[1,2E]-4H-2,4-DIMETHYL-1,3,5-DITHIAZINE |
| Flash point | 120℃ (760 Torr) |
| pKa (acidity coefficient) | 5.25±0.60(Predicted) |
| Odor | at 0.10 % in propylene glycol. meaty cooked roasted |
| Odor type | meaty |
| JECFA Number | 1763 |
| LogP (partition coefficient) | 2.37 |
| Substances Added to Food (formerly EAFUS) | PYRROLIDINO-[1,2E]-4H-2,4-DIMETHYL-1,3,5-DITHIAZINE |
| FDA UNII | DTC802H23E |
Safety & Regulations
| Regulatory information | 4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-: Does not have an individual approval but may be used under an appropriate group standard |
|---|
Applications & Uses
Occurrence
Reported found in roasted shellfish.