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 01:37:55 UTC |
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Update Date | 2022-03-07 02:56:28 UTC |
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HMDB ID | HMDB0040092 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Heptyl-4,5-dimethylthiazole |
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Description | 2-Heptyl-4,5-dimethylthiazole 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. Based on a literature review very few articles have been published on 2-Heptyl-4,5-dimethylthiazole. |
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Structure | InChI=1S/C12H21NS/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C12H21NS |
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Average Molecular Weight | 211.367 |
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Monoisotopic Molecular Weight | 211.139470367 |
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IUPAC Name | 2-heptyl-4,5-dimethyl-1,3-thiazole |
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Traditional Name | 2-heptyl-4,5-dimethyl-1,3-thiazole |
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CAS Registry Number | 87262-50-8 |
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SMILES | CCCCCCCC1=NC(C)=C(C)S1 |
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InChI Identifier | InChI=1S/C12H21NS/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3 |
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InChI Key | PSZGSWWQPRJONL-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 | 0.65 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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-Heptyl-4,5-dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9600000000-db4fba6d75980998592e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Heptyl-4,5-dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 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-Heptyl-4,5-dimethylthiazole 10V, Negative-QTOF | splash10-03di-0790000000-9069e7e227d2968e12bb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 20V, Negative-QTOF | splash10-03di-1290000000-d4528a07a4745b59bde1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 40V, Negative-QTOF | splash10-0f8i-9300000000-d70cbd2a6fd98654d984 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 10V, Negative-QTOF | splash10-03di-0090000000-34dd80600de012ccf83a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 20V, Negative-QTOF | splash10-03di-1190000000-cb1093b1ce072b0d6a3f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 40V, Negative-QTOF | splash10-0bti-6900000000-ed2ee284b6378bc6cb14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 10V, Positive-QTOF | splash10-03di-0090000000-08be7dd6b31f7c4c951a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 20V, Positive-QTOF | splash10-03di-7490000000-39defa1dc8439933791c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 40V, Positive-QTOF | splash10-052f-9300000000-bf55f7ec313d40b8dc6b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 10V, Positive-QTOF | splash10-03di-0190000000-f3ac65e74df3593a31bd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 20V, Positive-QTOF | splash10-0bvl-9520000000-3d371606f7695e85a50e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Heptyl-4,5-dimethylthiazole 40V, Positive-QTOF | splash10-052f-9400000000-34e23a83d9b31bf58744 | 2021-09-24 | Wishart Lab | View Spectrum |
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