Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:36:52 UTC |
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Update Date | 2023-02-21 17:27:36 UTC |
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HMDB ID | HMDB0040072 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,5-Dimethyl-4-propylthiazole |
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Description | 2,5-Dimethyl-4-propylthiazole 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 2,5-Dimethyl-4-propylthiazole. |
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Structure | InChI=1S/C8H13NS/c1-4-5-8-6(2)10-7(3)9-8/h4-5H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C8H13NS |
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Average Molecular Weight | 155.261 |
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Monoisotopic Molecular Weight | 155.076870111 |
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IUPAC Name | 2,5-dimethyl-4-propyl-1,3-thiazole |
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Traditional Name | 2,5-dimethyl-4-propyl-1,3-thiazole |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=C(C)SC(C)=N1 |
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InChI Identifier | InChI=1S/C8H13NS/c1-4-5-8-6(2)10-7(3)9-8/h4-5H2,1-3H3 |
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InChI Key | VIWROTZGLFXXMS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dimethyl-4-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-5900000000-1fef5f2add6ed427a80f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dimethyl-4-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 10V, Positive-QTOF | splash10-0a4i-0900000000-c8bb0928b2a222d4a1e4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 20V, Positive-QTOF | splash10-0a4i-0900000000-fb258873561bdfbd8499 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 40V, Positive-QTOF | splash10-0udu-9100000000-6104fce352ee328623b2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 10V, Negative-QTOF | splash10-0udi-5900000000-f8b48abe97cebbb7e281 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 20V, Negative-QTOF | splash10-0udi-1900000000-652e1f5405816d67be72 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 40V, Negative-QTOF | splash10-0a59-9000000000-610c01fabd020075068a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 10V, Negative-QTOF | splash10-0udi-0900000000-e36e4d7c974cfba99a42 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 20V, Negative-QTOF | splash10-0udi-1900000000-b9f5fef8a475e610a0fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 40V, Negative-QTOF | splash10-0a4i-9300000000-73dc185087a02ad2c2ed | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 10V, Positive-QTOF | splash10-0a4i-0900000000-273a030e9805060dd680 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 20V, Positive-QTOF | splash10-03di-2900000000-d41f4a7f58785eb28657 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-propylthiazole 40V, Positive-QTOF | splash10-0bt9-9100000000-c1f06561b2213006f1b6 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019759 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777410 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 57994012 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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