| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 23769-39-3 |
| ECHA EC Number: | 245-870-4 |
| FDA UNII: | K8GLL4NEZI |
| Category: | flavoring agents |
| IUPAC Name: | 2,4,6-trimethyl-1,3,5-trithiane |
| InChI : | InChI=1/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| Std.InChI: | InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| InChIKey : | XQVYLDFSPBXACS-UHFFFAOYAV |
| Std.InChIKey: | XQVYLDFSPBXACS-UHFFFAOYSA-N |
| SMILES : | CC1SC(SC(S1)C)C |
| Molar Refractivity : | 52.44 ± 0.3 cm3 (est) |
| Parachor : | 404.7 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.549 ± 0.02 (est) |
| Surface Tension : | 36.3 ± 3.0 dyne/cm (est) |
| Density : | 1.093 ± 0.06 g/cm3 (est) |
| Polarizability : | 20.79 ± 0.5 10-24cm3 (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Melting Point: | 100.00 to 102.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 245.00 to 247.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.040000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 217.00 °F. TCC ( 102.60 °C. ) (est) |
| logP (o/w): | 3.546 (est) |
| Soluble in: | |
| water, 16.6 mg/L @ 25 °C (est) | |
| None found |
| BOC Sciences |
| For experimental / research use only. |
| (2a,4a,6a-2,4,6-trimethyl-1,3,5-trithiane 95% |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the Chemical Sources Association |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 2,4,6-trimethyl-1,3,5-trithiane usage levels up to: | |||
| not for fragrance use. | |||
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :17696 |
| National Institute of Allergy and Infectious Diseases:Data |
| 2,4,6-trimethyl-1,3,5-trithiane |
| Chemidplus:0002765040 |
| 2,4,6-trimethyl-1,3,5-trithiane | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 17696 |
| Pubchem (sid): | 134982434 |
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| HMDB (The Human Metabolome Database): | HMDB31671 |
| FooDB: | FDB008331 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| (2a,4a,6a)-2,4,6- | trimethyl-1,3,5-trithiane |
| (2alpha,4alpha,6alpha)-2,4,6- | trimethyl-1,3,5-trithiane |
| 1,3,5- | trithiane, 2,4,6-trimethyl- |
| s- | trithiane, 2,4,6-trimethyl- |
