| Record Information |
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| Version | 5.0 |
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| Status | Detected but not Quantified |
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| Creation Date | 2012-09-11 18:17:49 UTC |
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| Update Date | 2023-02-21 17:23:25 UTC |
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| HMDB ID | HMDB0033561 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 2-Acetyl-4,5-dihydrothiazole |
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| Description | 2-Acetyl-4,5-dihydrothiazole 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-Acetyl-4,5-dihydrothiazole is a bread, chip, and corn tasting compound. 2-Acetyl-4,5-dihydrothiazole has been detected, but not quantified in, alcoholic beverages and corns (Zea mays). This could make 2-acetyl-4,5-dihydrothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-4,5-dihydrothiazole. |
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| Structure | InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 |
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| Synonyms | | Value | Source |
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| 1-(4,5-dihydro-1,3-Thiazol-2-yl)ethanone | HMDB | | 1-(4,5-dihydro-2-Thiazolyl)-ethanone | HMDB | | 1-(4,5-dihydro-2-Thiazolyl)ethanone, 9ci | HMDB | | 2-Acetyl-2-thiazoline | HMDB | | 2-Acetylthiazoline | HMDB | | 2-Thiazoline, 2-acetyl | HMDB | | Acetylthiazoline | HMDB | | FEMA 3817 | HMDB | | Methyl 2-thiazolin-2-yl ketone, 8ci | HMDB |
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| Chemical Formula | C5H7NOS |
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| Average Molecular Weight | 129.18 |
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| Monoisotopic Molecular Weight | 129.024834541 |
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| IUPAC Name | 1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one |
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| Traditional Name | 1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone |
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| CAS Registry Number | 29926-41-8 |
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| SMILES | CC(=O)C1=NCCS1 |
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| InChI Identifier | InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 |
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| InChI Key | FZOZFDAMVVEZSJ-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
- Ketone
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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| 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 | Solid |
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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 IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| 2-Acetyl-4,5-dihydrothiazole,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=NCCS1 | 1419.7 | Semi standard non polar | 33892256 | | 2-Acetyl-4,5-dihydrothiazole,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=NCCS1 | 1439.8 | Standard non polar | 33892256 | | 2-Acetyl-4,5-dihydrothiazole,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=NCCS1 | 1622.5 | Semi standard non polar | 33892256 | | 2-Acetyl-4,5-dihydrothiazole,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=NCCS1 | 1681.7 | Standard non polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - 2-Acetyl-4,5-dihydrothiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-41b8c24ad55e6d4a0726 | 2016-09-22 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Acetyl-4,5-dihydrothiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Acetyl-4,5-dihydrothiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 10V, Positive-QTOF | splash10-001i-0900000000-6a7fc95ebd43e6f8e45f | 2016-08-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Positive-QTOF | splash10-001i-3900000000-ccd194aa1d8e9a43b377 | 2016-08-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Positive-QTOF | splash10-0006-9000000000-cbcf099e196f86821fb5 | 2016-08-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 10V, Negative-QTOF | splash10-0fb9-3900000000-5f9aa5b87d6493bd201f | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Negative-QTOF | splash10-002r-9300000000-5e2d035bdeecf5d991e8 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Negative-QTOF | splash10-052r-9000000000-9263fff1d71a3bd7f5b8 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 10V, Negative-QTOF | splash10-0550-9300000000-ba67bf64b24d2cc557c9 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Negative-QTOF | splash10-001i-9000000000-cf90cabe31b090d8660f | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Negative-QTOF | splash10-0a59-9200000000-818a15a5d8f864bf32ce | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 10V, Positive-QTOF | splash10-001i-0900000000-0d28d9db8ec54bdd9fdc | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 20V, Positive-QTOF | splash10-001l-9400000000-d6bcc242cd2eef90dead | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetyl-4,5-dihydrothiazole 40V, Positive-QTOF | splash10-0r03-9000000000-76397b77d3ceed6cbb2d | 2021-09-24 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
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| Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR Spectra| Spectrum 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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