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 01:37:08 UTC |
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Update Date | 2023-02-21 17:27:37 UTC |
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HMDB ID | HMDB0040077 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Ethyl-2-methyl-5-propylthiazole |
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Description | 4-Ethyl-2-methyl-5-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. 4-Ethyl-2-methyl-5-propylthiazole has been detected, but not quantified in, nuts. This could make 4-ethyl-2-methyl-5-propylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-2-methyl-5-propylthiazole. |
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Structure | InChI=1S/C9H15NS/c1-4-6-9-8(5-2)10-7(3)11-9/h4-6H2,1-3H3 |
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Synonyms | Value | Source |
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2-Methyl-4-ethyl-5-N-propylthiazole | HMDB | 4-Ethyl-2-methyl-5-propyl-thiazole | HMDB |
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Chemical Formula | C9H15NS |
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Average Molecular Weight | 169.287 |
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Monoisotopic Molecular Weight | 169.092520175 |
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IUPAC Name | 4-ethyl-2-methyl-5-propyl-1,3-thiazole |
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Traditional Name | 4-ethyl-2-methyl-5-propyl-1,3-thiazole |
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CAS Registry Number | 41981-75-3 |
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SMILES | CCCC1=C(CC)N=C(C)S1 |
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InChI Identifier | InChI=1S/C9H15NS/c1-4-6-9-8(5-2)10-7(3)11-9/h4-6H2,1-3H3 |
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InChI Key | JDGOETBULMDHIE-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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - 4-Ethyl-2-methyl-5-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fbc-3900000000-b5ef01ac1943c7045ae0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Ethyl-2-methyl-5-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 - 4-Ethyl-2-methyl-5-propylthiazole 10V, Positive-QTOF | splash10-00di-0900000000-5bf63f68d0255a8dc800 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 20V, Positive-QTOF | splash10-00di-0900000000-a89ae627fa44fa086527 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 40V, Positive-QTOF | splash10-000f-9200000000-5b2d618302e5e6810cf6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 10V, Negative-QTOF | splash10-014i-6900000000-6022387faf4182fe989d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 20V, Negative-QTOF | splash10-014i-0900000000-ab4866d2dfc1a978c9da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 40V, Negative-QTOF | splash10-0a4i-9000000000-56f837b25b24ca096e09 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 10V, Negative-QTOF | splash10-014i-1900000000-a8375dc42e5646b3b449 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 20V, Negative-QTOF | splash10-014i-6900000000-15ef9f132b56209d0cb1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 40V, Negative-QTOF | splash10-0ac0-9200000000-b8c2016a12578a901cd2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 10V, Positive-QTOF | splash10-00di-0900000000-2779a68d69bb36293273 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 20V, Positive-QTOF | splash10-00fu-4900000000-4129ee866e49b3bcfc13 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Ethyl-2-methyl-5-propylthiazole 40V, Positive-QTOF | splash10-0006-9600000000-19c69a36e78c5272d529 | 2021-09-23 | 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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