| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:35 UTC |
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| Update date | 2015-07-21 06:38:44 UTC |
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| Primary ID | FDB019798 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-Ethyl-2-hexylthiazole |
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| Description | 4-Ethyl-2-hexylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 4-Ethyl-2-hexylthiazole. |
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| CAS Number | 96693-85-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C11H19NS |
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| IUPAC name | 4-ethyl-2-hexyl-1,3-thiazole |
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| InChI Identifier | InChI=1S/C11H19NS/c1-3-5-6-7-8-11-12-10(4-2)9-13-11/h9H,3-8H2,1-2H3 |
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| InChI Key | GEAVQUKRDITJTP-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCC1=NC(CC)=CS1 |
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| Average Molecular Weight | 197.34 |
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| Monoisotopic Molecular Weight | 197.123820303 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. |
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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-disubstituted thiazoles |
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| Alternative Parents | |
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| Substituents | - 2,4-disubstituted 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 | 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-2-hexylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004l-9800000000-6476af9c8253db91650b | Spectrum | | Predicted GC-MS | 4-Ethyl-2-hexylthiazole, 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 | splash10-0002-0900000000-16f2c76a5c49ef8aa7f2 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-3900000000-66a38a446e6473cc28b8 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-96c44711e2021ea04649 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-b138518c89626a8ae87a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1900000000-a86e554381a0cb5f2240 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-003r-9300000000-d2e32a46a86b377d4614 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-aec7a36738cee0c03589 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-e24231a3a198ff15fae8 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-025a-8900000000-f5f61792a425eb54fd52 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-30c148f5958b67c5ab79 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-3900000000-fa6660e8edd73cdeb5ca | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-dcd7eb16a9a17b40e651 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30777473 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 55271529 |
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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 | HMDB40111 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MCQ30-Y:MCR97-C |
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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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