Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:08 UTC |
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Update date | 2019-11-26 03:02:45 UTC |
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Primary ID | FDB008542 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Methyl-5-vinylthiazole |
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Description | 4-Methyl-5-vinylthiazole, also known as 5-ethenyl-4-methyl-thiazole or fema 3313, belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 4-Methyl-5-vinylthiazole is a moderately basic compound (based on its pKa). 4-Methyl-5-vinylthiazole is a cocoa, musty, and nutty tasting compound. 4-Methyl-5-vinylthiazole is found, on average, in the highest concentration within soft-necked garlics. 4-Methyl-5-vinylthiazole has also been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, fruits, nuts, and onion-family vegetables. This could make 4-methyl-5-vinylthiazole a potential biomarker for the consumption of these foods. |
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CAS Number | 1759-28-0 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Methyl-5-vinyl thiazole | HMDB | 4-Methyl-5-vinyl-1,3-thiazole | HMDB | 4-Methyl-5-vinyl-thiazole | HMDB | 5-Ethenyl-4-methyl-thiazole | HMDB | 5-Ethenyl-4-methylthiazole | HMDB | 5-Vinyl-4-methylthiazole | HMDB | FEMA 3313 | HMDB | 4-Methyl-5-vinylthiazole | MeSH | Thiazole, 4-methyl-5-vinyl- | biospider | Thiazole, 5-ethenyl-4-methyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C6H7NS |
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IUPAC name | 5-ethenyl-4-methyl-1,3-thiazole |
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InChI Identifier | InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3 |
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InChI Key | QUAMMXIRDIIGDJ-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=C(SC=N1)C=C |
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Average Molecular Weight | 125.191 |
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Monoisotopic Molecular Weight | 125.029919919 |
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Classification |
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Description | belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 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 | 4,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 4,5-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 | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 57.56%; H 5.64%; N 11.19%; S 25.61% | DFC |
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Melting Point | -15 oC | |
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Boiling Point | Bp19 78-82° (lit. gives a pressure range) | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d2525 1.09 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9400000000-2d64c94989a9adba5d3a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-6a3080d223373681b515 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1900000000-2341758419d14108e5ee | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0wor-9300000000-c23f29f0dfb3d67ba06d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-2900000000-1fdba7bfc799d4f11065 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dj-9500000000-5dffcbd8aa3db3888230 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0904-9000000000-7042cf638bcbcc421b4c | JSpectraViewer |
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External Links |
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ChemSpider ID | 14889 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 15654 |
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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 | HMDB31858 |
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CRC / DFC (Dictionary of Food Compounds) ID | DNB58-T:DNB58-T |
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EAFUS ID | 2563 |
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Dr. Duke ID | 4-METHYL-5-VINYLTHIAZOLE |
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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 | rw1028541 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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musty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| nutty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| root |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vegetable |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cocoa |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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