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 17:49:44 UTC |
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Update Date | 2022-03-07 02:53:21 UTC |
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HMDB ID | HMDB0032423 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(4-Methyl-5-thiazolyl)ethyl octanoate |
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Description | 2-(4-Methyl-5-thiazolyl)ethyl octanoate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 2-(4-Methyl-5-thiazolyl)ethyl octanoate is a nutty and roasted tasting compound. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl octanoate. |
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Structure | CCCCCCCC(=O)OCCC1=C(C)N=CS1 InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3 |
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Synonyms | Value | Source |
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2-(4-Methyl-5-thiazolyl)ethyl octanoic acid | Generator | 2-(4-Methyl-1,3-thiazol-5-yl)ethyl octanoic acid | HMDB |
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Chemical Formula | C14H23NO2S |
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Average Molecular Weight | 269.403 |
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Monoisotopic Molecular Weight | 269.144949675 |
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IUPAC Name | 2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate |
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Traditional Name | 2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate |
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CAS Registry Number | 163266-17-9 |
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SMILES | CCCCCCCC(=O)OCCC1=C(C)N=CS1 |
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InChI Identifier | InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3 |
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InChI Key | OGJATLSJIMPQBD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 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 | 4,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 4,5-disubstituted 1,3-thiazole
- Fatty acid ester
- Fatty acyl
- Heteroaromatic compound
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- 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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Not Available | Not Available |
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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 - 2-(4-Methyl-5-thiazolyl)ethyl octanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9700000000-2037b55f2c50a034adf2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 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-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Positive-QTOF | splash10-00fr-1890000000-022951e6b367551f8068 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Positive-QTOF | splash10-004i-3910000000-8ff18fbd49ee4e0b7fad | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Positive-QTOF | splash10-054o-9300000000-352e8bbc0f8d2938298f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Negative-QTOF | splash10-016r-1970000000-54643494f5f83e4e5b40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Negative-QTOF | splash10-002g-4920000000-14ad0b06f490862d9172 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Negative-QTOF | splash10-002f-9700000000-a9418212f18c26745f31 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Negative-QTOF | splash10-014i-0490000000-53fb328dfe81472e9aad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Negative-QTOF | splash10-03di-4900000000-4c0c67b9192eb57a6be0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Negative-QTOF | splash10-0bt9-9600000000-293f1d01ef0b0baf952f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Positive-QTOF | splash10-00di-0190000000-ddc97fd2c547c21f4fdb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Positive-QTOF | splash10-002f-1900000000-1adb874a63356ae33058 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Positive-QTOF | splash10-03fr-4900000000-f292d3283042ccd05c1e | 2021-09-24 | Wishart Lab | View Spectrum |
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