| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:34 UTC |
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| Update date | 2019-11-26 03:17:50 UTC |
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| Primary ID | FDB019768 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole |
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| Description | 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), mushrooms, nuts, and oyster mushrooms (Pleurotus ostreatus). This could make 4-ethyl-5-methyl-2-(1-methylethyl)thiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole. |
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| CAS Number | 87116-68-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H15NS |
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| IUPAC name | 4-ethyl-5-methyl-2-(propan-2-yl)-1,3-thiazole |
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| InChI Identifier | InChI=1S/C9H15NS/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3 |
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| InChI Key | CMIKRIOXEPLAGU-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC1=C(C)SC(=N1)C(C)C |
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| Average Molecular Weight | 169.287 |
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| Monoisotopic Molecular Weight | 169.092520175 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Thiazoles |
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| Direct Parent | 2,4,5-trisubstituted thiazoles |
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| Alternative Parents | |
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| Substituents | - 2,4,5-trisubstituted 1,3-thiazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxu-4900000000-459ae49dcaf815b8731d | Spectrum | | Predicted GC-MS | 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-59f56cccffd3ef8c926b | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0900000000-01d865357fbc3512f1bc | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-595713f9b898bf84912c | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2900000000-0d12ea83029c586acf67 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1900000000-d9436b8758825dcbaee2 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000000000-62e30633aa7e16cbb97c | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1900000000-eec6099ab888b6fb9cef | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9700000000-52997b03f22b870862ed | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-9400000000-518fb029c1d8b7701e08 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-ca3922105d02910aba50 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0900000000-9992ba13c98fb54e7cb1 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvl-9200000000-5706b82449b3bd1277c1 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 515537 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 593048 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB40081 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MCQ28-D:MCR57-Q |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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