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 22:45:58 UTC |
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Update Date | 2022-03-07 02:55:22 UTC |
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HMDB ID | HMDB0037514 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole |
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Description | 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole is a meaty, spicy, and vegetable tasting compound. Based on a literature review very few articles have been published on 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole. |
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Structure | InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3 |
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Synonyms | Value | Source |
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2-(2-Butyl)-4,5-dimethyl-3-thiazoline | HMDB | FEMA 3619 | HMDB |
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Chemical Formula | C9H17NS |
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Average Molecular Weight | 171.303 |
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Monoisotopic Molecular Weight | 171.108170239 |
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IUPAC Name | 2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole |
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Traditional Name | 4,5-dimethyl-2-(sec-butyl)-2,5-dihydro-1,3-thiazole |
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CAS Registry Number | 65894-82-8 |
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SMILES | CCC(C)C1SC(C)C(C)=N1 |
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InChI Identifier | InChI=1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3 |
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InChI Key | FLBOQJFNAYJWIA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolines |
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Sub Class | Thiazolines |
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Direct Parent | Thiazolines |
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Alternative Parents | |
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Substituents | - Meta-thiazoline
- Ketimine
- Azacycle
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Thioether
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9500000000-0c462b95972d73e843c4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 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-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 10V, Positive-QTOF | splash10-00di-3900000000-456705494053ee8f9649 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Positive-QTOF | splash10-00di-3900000000-2380194c284da976721d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Positive-QTOF | splash10-0aor-9000000000-27d8e93f69394bff5ead | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 10V, Negative-QTOF | splash10-0229-1900000000-903957013642889ab6b0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Negative-QTOF | splash10-00e9-8900000000-33bf662aec92f6facbd1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Negative-QTOF | splash10-0uei-9200000000-1da683d60ae90e25976b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 10V, Positive-QTOF | splash10-00di-0900000000-2432cc3097e2e34a7647 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Positive-QTOF | splash10-00di-2900000000-d669e0ac5e14bf7e5d8b | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Positive-QTOF | splash10-052f-9100000000-5ea82e9c15688b779541 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 10V, Negative-QTOF | splash10-00di-0900000000-eb36bce95656a659f1d0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 20V, Negative-QTOF | splash10-0kmi-5900000000-267b81c0f19bcbcde32f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole 40V, Negative-QTOF | splash10-0bt9-7900000000-61ea07bbb66df8bc8a2e | 2021-09-25 | Wishart Lab | View Spectrum |
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