Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:24:00 UTC |
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Update Date | 2023-02-21 17:25:39 UTC |
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HMDB ID | HMDB0037156 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methyl-2-(1-methylethyl)thiazole |
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Description | 4-Methyl-2-(1-methylethyl)thiazole, also known as fema 3555 or 2-isopropyl-4-methyl-thiazole, 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. A 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. 4-Methyl-2-(1-methylethyl)thiazole is an earthy, fruit, and green tasting compound. 4-Methyl-2-(1-methylethyl)thiazole has been detected, but not quantified, in several different foods, such as cocoa and cocoa products, fruits, garden tomato, herbs and spices, and mushrooms. This could make 4-methyl-2-(1-methylethyl)thiazole a potential biomarker for the consumption of these foods. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. |
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Structure | InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3 |
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Synonyms | Value | Source |
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FEMA 3555 | ChEBI | Isopropyl methyl thiazole | ChEBI | Peach thiazole | ChEBI | Tropical thiazole | ChEBI | 2-Isopropyl-4-methyl-1,3-thiazole | HMDB | 2-Isopropyl-4-methyl-thiazole | HMDB | 2-Isopropyl-4-methylthiazole | HMDB | 4-Methyl-2-(1-methylethyl)-thiazole | HMDB | 4-Methyl-2-(1-methylethyl)thiazole, 9ci | HMDB | Thiazole, 4-methyl-2-isopropyl | HMDB | 4-Methyl-2-(1-methylethyl)thiazole | ChEBI |
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Chemical Formula | C7H11NS |
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Average Molecular Weight | 141.234 |
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Monoisotopic Molecular Weight | 141.061220047 |
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IUPAC Name | 4-methyl-2-(propan-2-yl)-1,3-thiazole |
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Traditional Name | 2-isopropyl-4-methyl-1,3-thiazole |
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CAS Registry Number | 15679-13-7 |
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SMILES | CC(C)C1=NC(C)=CS1 |
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InChI Identifier | InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3 |
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InChI Key | OFLXNHNYPQPQKW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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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Physiological effect | |
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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-Methyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9700000000-d21f27003c2a3231ea61 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00bc-8900000000-9506455d99f99f7e5f8b | 2015-03-01 | Not Available | 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-Methyl-2-(1-methylethyl)thiazole 10V, Positive-QTOF | splash10-0006-0900000000-5171a337d8817fbdcc08 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 20V, Positive-QTOF | splash10-0006-0900000000-35523c2c81e2f2c4a6d8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 40V, Positive-QTOF | splash10-0096-9200000000-1695cf7d99cbe630e9af | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 10V, Negative-QTOF | splash10-0006-0900000000-cb26c5613cd6f1526bda | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 20V, Negative-QTOF | splash10-0006-3900000000-2a1faaf47eee0e1fe145 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 40V, Negative-QTOF | splash10-00di-9000000000-a5c4a1bc863ac8f78f02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 10V, Positive-QTOF | splash10-0006-2900000000-699cba3383fa03f781b4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 20V, Positive-QTOF | splash10-0006-4900000000-9ba564de77ccef70eb04 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 40V, Positive-QTOF | splash10-0k96-9000000000-6d1ed0482ac3355db3db | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 10V, Negative-QTOF | splash10-0006-1900000000-8a484c543c849c327ef9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 20V, Negative-QTOF | splash10-0fkc-9700000000-feee894e1de91db40454 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-methylethyl)thiazole 40V, Negative-QTOF | splash10-052f-9400000000-33f50df2e66763841652 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | 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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