HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(4-Methylthiazol-5-yl)ethanol
SULFUROL · 4-METHYL-5-THIAZOLEETHANOL · 2-(4-METHYLTHIAZOL-5-YL)ETHANOL · FEMA 3204 · Hemineurine · 4-METHYL-5-THIAZOLETHANOL · MHT · Sulfurol(Meat)
Identifikatoren & physikalische Daten
| CAS No. | 137-00-8 |
|---|---|
| Summenformel | C6H9NOS |
| Durchschnittliche Molmasse | 143,21 g/mol |
| Monoisotopische Masse | 143,04048491 g/mol |
| SMILES | Cc1ncsc1CCO |
| InChIKey | BKAWJIRCKVUVED-UHFFFAOYSA-N |
| PubChem CID | 1136 |
| ChEMBL | CHEMBL1236482 |
| ChEBI | CHEBI:17957 |
| EC No. | 205-272-6 |
| DTXSID | DTXSID3044382 |
| Lokaler Name | 2-(4-Methylthiazol-5-yl)ethanol |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 89,1 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Duftstoffe | Fragrance Ingredient (4-Methyl-5-thiazoleethanol) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.196-1.2101.196 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in water, ether, benzene, chloroformMiscible at room temperature (in ethanol)alcohol: soluble(lit.) |
| Siedepunkt | 135.00 °C. @ 7.00 mm Hg135 °C (7 mm Hg)135 °C7 mm Hg(lit.) |
| Schmelzpunkt | < 25 °C<25 °C |
| Brechungsindex | 1.540-1.556n20/D 1.550(lit.) |
| Physical Description | LiquidSolidColourless to pale yellow viscous oily liquid, may darken upon agingbeefy, nutty odour |
| Collision Cross Section | 126.5 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3044382]145.34 Ų [M+H]+ [CCS Type: DTMethod: stepped-field] |
| FEMA | 3204 | 4-METHYL-5-THIAZOLEETHANOL |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | liquid (clear, viscous) |
| pKa (Säurekonstante) | 14.58±0.10(Predicted) |
| Farbe | deep yellow |
| Wichte | 1.196 |
| Geruch | meaty, roasted odor |
| Geruchsart | meaty |
| Biologische Quelle | synthetic |
| Merck | 14,6126 |
| JECFA Number | 1031 |
| BRN | 114249 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 |
| InChIKey | BKAWJIRCKVUVED-UHFFFAOYSA-N |
| SMILES | Cc1ncsc1CCO |
| LogP (Verteilungskoeffizient) | 0.04 |
| CAS Datenbank | 137-00-8(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Thiazoleethanol, 4-methyl-(137-00-8) |
| EPA chemische Informationen | 5-Thiazoleethanol, 4-methyl- (137-00-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 82.5% (350 of 424) of all reports.WarningH315 (17.2%): 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 424 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 5-Thiazoleethanol, 4-methyl-Regulation (EC) No 1831/2003 (amended)5-Thiazoleethanol, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 5-Thiazoleethanol, 4-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/201055-Thiazoleethanol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Skin Irrit. 2 (17.2%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29341000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant/Stench |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
4-Methy 1-5-thiazoleethanol has the characteristic disagreeable odor of thiazole compounds. It is somewhat pleasant and nut-like on extreme dilution. It may be prepared by reduction of ethyl- 4-methylthiazole-5-acetate using LiAlH4; by condensation of thioformamide with bromoacetopropanol or with y,y-dichloro-y,ydiacetodipropyl ether.
Occurrence
Reported found in grilled and roasted beef, cognac, brandy, Finnish whiskey, cocoa, peanuts, beans and malt.
Verwenden
5-(2-Hydroxyethyl)-4-methylthiazole has been used in the synthesis of novel thiazolium halogenide ionic liquids.
Herstellung & Synthese
synthetische
5-(2-Hydroxyethyl)-4-methylthiazole is prepared by reduction of ethyl-4-methylthiazole-5-acetate using LiAlH4; by condensation of thioformamide with bromoacetopropanol or with γ, y-dichloro-γ,γ-diacetodipropyl ether