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2,2,4,4,6,6-Hexamethyl-1,3,5-trithian
TRITHIOACETONE · FEMA 3475 · Trithicacetone · tropical trithiane · TRITHIOACETONE 90+% · Three sulfur acetone · Hexamethyl-s-trithiane · TRITHIOACETONE, NATURAL
Identifikatoren & physikalische Daten
| CAS No. | 828-26-2 |
|---|---|
| Summenformel | C9H18S3 |
| Durchschnittliche Molmasse | 222,4 g/mol |
| Monoisotopische Masse | 222,05706409 g/mol |
| SMILES | CC1(C)SC(C)(C)SC(C)(C)S1 |
| InChIKey | NBNWHQAWKFYFKI-UHFFFAOYSA-N |
| PubChem CID | 13233 |
| ChEMBL | CHEMBL3187896 |
| ChEBI | CHEBI:174132 |
| EC No. | 212-582-5 |
| DTXSID | DTXSID2047723 |
| Lokaler Name | 2,2,4,4,6,6-Hexamethyl-1,3,5-trithian |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 131 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.062-1.0681.065 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watermiscible in oils(in ethanol) |
| Siedepunkt | 105.00 to 107.00 °C. @ 10.00 mm Hg78.5 °C (0.5 mm Hg)105-107 °C10 mm Hg(lit.) |
| Schmelzpunkt | 21.8 °C24 °C(lit.) |
| Brechungsindex | 1.537-1.545n20/D 1.54(lit.) |
| Physical Description | Solid |
| FEMA | 3475 | TRITHIOACETONE |
| Flammpunkt | 207 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to lump to clear liquid |
| Farbe | White or Colorless to Light yellow |
| Geruch | at 0.10 % in dipropylene glycol. sulfurous burnt earthy green blackberry |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 543 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3 |
| InChIKey | NBNWHQAWKFYFKI-UHFFFAOYSA-N |
| SMILES | CC1(C)SC(C)(C)SC(C)(C)S1 |
| LogP (Verteilungskoeffizient) | 4.21 |
| CAS Datenbank | 828-26-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-(828-26-2) |
| EPA chemische Informationen | 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl- (828-26-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 58.5% (79 of 135) of all reports.WarningH315 (40.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 135 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (40.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3334 |
| Zollcode | 29309090 |
| RTECS-Nr. | YL8350000 |
| R-Sätze (R) | 36/37/38-36/38-11 |
| Gefahrensymbole | Xi,F |
| Sicherheitshinweise (S) | 26-37/39-9-33-16 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Occurrence
Reported found in boiled and cooked beef.