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 | 2019-11-26 03:17:52 UTC |
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Primary ID | FDB019786 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Methyl-2-pentylthiazole |
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Description | 5-Methyl-2-pentylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. Based on a literature review very few articles have been published on 5-Methyl-2-pentylthiazole. |
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CAS Number | 86290-21-3 |
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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 | 5-methyl-2-pentyl-1,3-thiazole |
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InChI Identifier | InChI=1S/C9H15NS/c1-3-4-5-6-9-10-7-8(2)11-9/h7H,3-6H2,1-2H3 |
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InChI Key | NEZJGDWWXKETPZ-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC1=NC=C(C)S1 |
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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 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 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 | 2,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 2,5-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: 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 | 5-Methyl-2-pentylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01tc-9700000000-4e592a2a6f5213b89f68 | Spectrum | Predicted GC-MS | 5-Methyl-2-pentylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 5-Methyl-2-pentylthiazole, 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-0900000000-7fe814dbf6106fef863f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-c4bdcf36822e20266b3e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9000000000-2441bb25ff04ecd6454b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-03edb9f40119aa6f5163 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1900000000-68b7b07070d85169337f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-9300000000-932863b3c6e5be8cd1b2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-18e4b85179f093702362 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-e2087be9c9194f2af8bc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bt9-9700000000-103ac7cd73fb04a36332 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1900000000-0add4d9223785a85d5b2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03mi-3900000000-0bba3cc1eff5edb20e16 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9300000000-c0f5bb01afa3ad9de3c8 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777467 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 55296073 |
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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 | HMDB40099 |
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CRC / DFC (Dictionary of Food Compounds) ID | MCQ29-E:MCR75-U |
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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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