Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:23 UTC |
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Update date | 2019-11-26 03:04:23 UTC |
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Primary ID | FDB010961 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2,4-Dimethylthiazole |
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Description | 2,4-Dimethylthiazole 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. 2,4-Dimethylthiazole is a barley, beefy, and coffee tasting compound. 2,4-Dimethylthiazole has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,4-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dimethylthiazole. |
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CAS Number | 541-58-2 |
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Structure | |
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Synonyms | Synonym | Source |
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2, 4-Dimethylthiazole | HMDB | 2,4-Dimethyl-thiazole | HMDB | 2,4-Methylthiazole | HMDB | 2,4-Dimethyl-1,3-thiazole | biospider | Thiazole, 2,4-dimethyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C5H7NS |
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IUPAC name | 2,4-dimethyl-1,3-thiazole |
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InChI Identifier | InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3 |
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InChI Key | OBSLLHNATPQFMJ-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=NC(C)=CS1 |
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Average Molecular Weight | 113.181 |
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Monoisotopic Molecular Weight | 113.029919919 |
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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 | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 53.06%; H 6.23%; N 12.38%; S 28.33% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp50 70-73° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | pKa 3.92 (25°) | DFC |
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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 | d154 1.51 | DFC |
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Refractive Index | Not Available | |
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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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GC-MS | 2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum | splash10-03k9-9300000000-65fcb76464c8abe10e62 | Spectrum | GC-MS | 2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum | splash10-00di-9200000000-a18ed77efb966501e17a | Spectrum | GC-MS | 2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum | splash10-03k9-9300000000-65fcb76464c8abe10e62 | Spectrum | GC-MS | 2,4-Dimethylthiazole, non-derivatized, GC-MS Spectrum | splash10-00di-9200000000-a18ed77efb966501e17a | Spectrum | Predicted GC-MS | 2,4-Dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-8900000000-de813c920ea161ea4718 | Spectrum | Predicted GC-MS | 2,4-Dimethylthiazole, 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 | splash10-03di-0900000000-dd60cba154fc65e896b5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1900000000-b0e8f4b655c19a80c245 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014m-9000000000-264904f6c6218fa3b79b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-b15883242d949ee35ffc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1900000000-00482ad093e0a571f7f0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-bbf34c9ae37002d0cb5d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1900000000-f451d9df11266a81ac17 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03k9-9400000000-14823c653bd989699e4d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-ac1e302d72a595ef7740 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-8900000000-9dbe541bf7b4236dac0b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02ml-9300000000-dcd6c42d53e8bccd5423 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-175ae77cc15950a2bac6 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10470 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10934 |
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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 | HMDB32974 |
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CRC / DFC (Dictionary of Food Compounds) ID | FWX44-Z:FWX44-Z |
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EAFUS ID | Not Available |
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Dr. Duke ID | 2,4-DIMETHYL-THIAZOLE |
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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 | 541-58-2 |
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GoodScent ID | rw1040101 |
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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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rubber |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| coffee |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tea |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| beefy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| barley |
- 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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