| 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 03:17:51 UTC |
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| Primary ID | FDB019780 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4,5-Dimethyl-2-octylthiazole |
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| Description | 4,5-Dimethyl-2-octylthiazole 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. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-octylthiazole. |
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| CAS Number | 87262-52-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C13H23NS |
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| IUPAC name | 4,5-dimethyl-2-octyl-1,3-thiazole |
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| InChI Identifier | InChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3 |
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| InChI Key | HGRFDZGIRVFJRV-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCC1=NC(C)=C(C)S1 |
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| Average Molecular Weight | 225.393 |
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| Monoisotopic Molecular Weight | 225.155120431 |
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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 | 4,5-Dimethyl-2-octylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-9500000000-94c48c8a1f66900dd57e | Spectrum | | Predicted GC-MS | 4,5-Dimethyl-2-octylthiazole, 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 | splash10-004i-0090000000-c175e292aed243aee293 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9580000000-3e5af66b8577ac94ce13 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9300000000-e9bbd2ebd72a46d4791c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0790000000-0f5a59d38ef9fb8cda22 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0390000000-74ceb24546d7aedfd9a6 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kai-9300000000-1501416da6137af37b2a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0190000000-176aa3918534264bdde7 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9420000000-e8cac311f4090a6706ce | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9300000000-d0abd31572217c6cf283 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-bed067a1546d08b4593a | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0490000000-15cf075a1a381056a657 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06tr-3900000000-c93fa438b099438b56ab | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30777422 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 15847444 |
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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 | HMDB40093 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MCQ28-D:MCR69-V |
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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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