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4-Methylthiazol
Methylthiazole · FEMA 3716 · 4-METHYL-1,3-THIAZOLE · 4-Methyl Thiozole · BRN0105228 · 4-methyl-thiazol · 4-Methylthizaole · 4-METHYLTHIAZOLE
Identifikatoren & physikalische Daten
| CAS No. | 693-95-8 |
|---|---|
| Summenformel | C4H5NS |
| Durchschnittliche Molmasse | 99,16 g/mol |
| Monoisotopische Masse | 99,01427016 g/mol |
| SMILES | Cc1cscn1 |
| InChIKey | QMHIMXFNBOYPND-UHFFFAOYSA-N |
| PubChem CID | 12748 |
| ChEMBL | CHEMBL1566946 |
| ChEBI | CHEBI:35626 |
| EC No. | 211-764-1 |
| DTXSID | DTXSID5027300 |
| Lokaler Name | 4-Methylthiazol |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 46,8 |
| Stoffklassen | Nitrogen Compounds -> Thiazoles |
| SpringerMaterials Properties | Coriolis coupling |
| LogP (Verteilungskoeffizient) | 0.97 |
| Geruch | GREEN, NUTTY ODOR |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.112 @ 25 MM HG1.088-1.0921.09 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | SOL IN WATER, ALCOHOL, ETHERSlightly soluble in waterSoluble in fats, most organic solventsMiscible at room temperature (in ethanol) |
| Siedepunkt | 132 °C @ 743 MM HG133.00 to 134.00 °C. @ 760.00 mm Hg133-134 °C133-134 °C (lit.) |
| Dampfdruck | 8.6 [mmHg] |
| Brechungsindex | 1.519-1.528n20/D 1.524(lit.) |
| Physical Description | Colorless liquid[Alfa Aesar MSDS]Clear, colourless liquidnutty, green odour |
| Schmelzpunkt | 134 °C |
| FEMA | 3716 | 4-METHYLTHIAZOLE |
| Flammpunkt | 90 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pK1:3.16(+1) (25°C,μ=0.1) |
| Farbe | Clear colorless to slightly yellow |
| Wichte | 1.090 |
| Geruch | at 0.10 % in dipropylene glycol. nutty green vegetable tomato |
| Geruchsart | nutty |
| Biologische Quelle | synthetic |
| JECFA Number | 1043 |
| BRN | 105228 |
| InChI | 1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 |
| InChIKey | QMHIMXFNBOYPND-UHFFFAOYSA-N |
| SMILES | Cc1cscn1 |
| LogP (Verteilungskoeffizient) | 0.90 |
| CAS Datenbank | 693-95-8(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Methylthiazole(693-95-8) |
| EPA chemische Informationen | Thiazole, 4-methyl- (693-95-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (13.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1505 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Thiazole, 4-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Thiazole, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] Causes zonal hepatitis and other liver changes in 3-day intermittent intraperitoneal study of rats[RTECS] An irritant[Alfa Aesar MSDS] See Benzothiazole. |
| Hazard Classes and Categories | Flam. Liq. 3 (13.8%) |
| Unerwünschte Wirkungen | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Natural Pollution Sources | REPORTED AS NATURALLY OCCURRING IN SOME FOODS. /FROM TABLE/ |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29341000 |
| RTECS-Nr. | XJ5096000 |
| R-Sätze (R) | 10-22-37/38-41 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) |
Anwendungen & Verwendung
Beschreibung
4-Methylthiazole has a nutty, green odor.
Occurrence
Reported found in cooked asparagus, roasted barley, cooked beef, cocoa, cooked pork, roasted coffee, roasted peanuts, boiled egg, malt, wort and cooked shrimp.
Verwenden
4-Methylthiazole was used in the synthesis of catalytic dendrophanes, as functional mimics of the thiamine-diphosphate-dependent enzyme pyruvate oxidase. It was used in small scale preparation of 3-butyl-4-methylthiazolium bromide.