Grundinformationen
- Standard-SMILES
Cc1ncsc1CCO- InChIKey
BKAWJIRCKVUVED-UHFFFAOYSA-N- Summenformel
- C6H9NOS
- Durchschnittliche Molmasse
- 143,21 g/mol
- Monoisotopische Masse
- 143,04048491
Überblick
5-(2-hydroxyethyl)-4-methylthiazole is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It is functionally related to a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole.
Namen und Bezeichner
- Bevorzugter Name
- 4-Methyl-5-(2-hydroxyethyl)thiazole
- IUPAC
- 2-(4-methyl-1,3-thiazol-5-yl)ethanol
- Lokaler Name
- 2-(4-Methylthiazol-5-yl)ethanol
- Englischer Name
- 5-(2-Hydroxyethyl)-4-methylthiazole
- Summenformel
- C6H9NOS
- Molmasse
- 143.21
Namen und Synonyme
4-METHYL-5-THIAZOLEETHANOL137-00-85-(2-Hydroxyethyl)-4-methylthiazoleHemineurine5-Thiazoleethanol, 4-methyl-2-(4-Methyl-1,3-thiazol-5-yl)ethanol4-Methyl-5-thiazolethanol4-Methyl-5-(2-hydroxyethyl)thiazole4-Methyl-5-thiazolylethanol2-(4-Methylthiazole-5-yl)ethanol4-Methyl-5-hydroxyethylthiazole4-Methyl-5-hydroxethylthiazole
Weitere Namen anzeigen
SULFUROL2-(4-METHYLTHIAZOL-5-YL)ETHANOLFEMA 3204MHTSulfurol(Meat)METHYLHYDROXYETHYLTHIAZOLE5-THIAZOLEETHANOL,4-METHYL
2-(4-Methyl-1,3-Thiazol-5-Yl)Ethan-1-OlFEMA No. 32045-(beta-Hydroxyethyl)-4-methylthiazoleNSC-23262NSC-418314-methyl-5-(2-hydroxyethyl)-thiazole3XYV4I47I84-Methyl-5-(2'-hydroxyethyl)-thiazole
Datenbank-Bezeichner
- CAS
137-00-8- PubChem CID
- 1136
- DTXSID
DTXSID3044382- ChEMBL
CHEMBL1236482- ChEBI
CHEBI:17957- UNII
- 3XYV4I47I8
- EC Number
- 205-272-6
- Nikkaji
- J5.626J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 61,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 89,1
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
FragrancesFragrance Ingredient (4-Methyl-5-thiazoleethanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.196-1.210
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water, ether, benzene, chloroform
Miscible at room temperature (in ethanol)
Boiling Point
135.00 °C. @ 7.00 mm Hg
135 °C (7 mm Hg)
Melting Point< 25 °C
Refractive Index1.540-1.556
Physical Description
Liquid
Solid
Colourless to pale yellow viscous oily liquid, may darken upon aging; beefy, nutty odour
Collision Cross Section
126.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3044382]
145.34 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
Physikochemische Eigenschaften
- Schmelzpunkt
- 25 °C · <25 °C
- Siedepunkt
- 135 °C7 · 135 °C7 mm Hg(lit.)
- Dichte
- 1.196 g/mL · 1.196 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.550(lit.)
- FEMA
- 3204 · 3204 | 4-METHYL-5-THIAZOLEETHANOL
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- alcohol: soluble(lit.)
- Aggregatzustand
- liquid (clear, viscous)
- pka
- 14.58 · 14.58±0.10(Predicted)
- Farbe
- deep yellow
- Wichte
- 1.196 · 1.196
- Geruch (Odor)
- meaty, roasted odor
- Geruchsart
- meaty
- Biologische Quelle
- synthetic
- Merck
- 14 · 14,6126
- JECFA Number
- 1031 · 1031
- BRN
- 114249 · 114249
- Major Application
- 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
- 0.04 · 0.04
- CAS Datenbank
- 137 · 137-00-8(CAS DataBase Reference)
- NIST chemische Informationen
- 5 · 5-Thiazoleethanol, 4-methyl-(137-00-8)
- EPA chemische Informationen
- 5 · 5-Thiazoleethanol, 4-methyl- (137-00-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 82.5% (350 of 424) of all reports.
Warning
H315 (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.
Gefahrenhinweise
Regulatory Information
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/20105
5-Thiazoleethanol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (17.2%)
Sicherheitsdaten
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29341000
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant/Stench
- safety_code
- 24/25
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
U.S. Production2023: 9 lb
Consumer UsesFragrance
Household ProductsInformation on 3 consumer products that contain 2-(4-Methyl-1,3-thiazol-5-yl)ethanolââ¬Â¨ in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information5-Thiazoleethanol, 4-methyl-: ACTIVE
Anwendungen
Beschreibung4-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.
OccurrenceReported found in grilled and roasted beef, cognac, brandy, Finnish whiskey, cocoa, peanuts, beans and malt.
Verwenden5-(2-Hydroxyethyl)-4-methylthiazole has been used in the synthesis of novel thiazolium halogenide ionic liquids.
Darstellung
synthetische5-(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
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Ergänzende Hinweise
DefinitionChEBI: A 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5.
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