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 01:38:14 UTC |
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Update Date | 2023-02-21 17:27:41 UTC |
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HMDB ID | HMDB0040098 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,5-Dipropylthiazole |
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Description | 2,5-Dipropylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. Based on a literature review very few articles have been published on 2,5-Dipropylthiazole. |
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Structure | InChI=1S/C9H15NS/c1-3-5-8-7-10-9(11-8)6-4-2/h7H,3-6H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C9H15NS |
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Average Molecular Weight | 169.287 |
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Monoisotopic Molecular Weight | 169.092520175 |
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IUPAC Name | 2,5-dipropyl-1,3-thiazole |
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Traditional Name | 2,5-dipropyl-1,3-thiazole |
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CAS Registry Number | 41981-73-1 |
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SMILES | CCCC1=CN=C(CCC)S1 |
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InChI Identifier | InChI=1S/C9H15NS/c1-3-5-8-7-10-9(11-8)6-4-2/h7H,3-6H2,1-2H3 |
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InChI Key | CXXDPLSFABWHEQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 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 | 2,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 2,5-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 | 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 | 21.47 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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Spectra |
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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-Dipropylthiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-4900000000-71bc478397c708ce6801 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dipropylthiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dipropylthiazole 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-Dipropylthiazole 10V, Positive-QTOF | splash10-00di-0900000000-02e45e6cc940837a0218 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 20V, Positive-QTOF | splash10-00di-0900000000-2875a35b2aca595d34d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 40V, Positive-QTOF | splash10-000f-9100000000-91aa3328c0668a27740d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 10V, Negative-QTOF | splash10-014i-1900000000-4a8941600938b31bbff3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 20V, Negative-QTOF | splash10-014i-1900000000-51b50f30eeb1609b450a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 40V, Negative-QTOF | splash10-00lr-9000000000-2b64526284aadad038d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 10V, Negative-QTOF | splash10-014i-0900000000-18e4b85179f093702362 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 20V, Negative-QTOF | splash10-014i-2900000000-b9f87d0c8e0e809a1128 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 40V, Negative-QTOF | splash10-001i-9100000000-bcd18db4892955d6ba8c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 10V, Positive-QTOF | splash10-00di-0900000000-be7ae2cc67bd66ed259b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 20V, Positive-QTOF | splash10-00b9-1900000000-813ab37562332de26d16 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dipropylthiazole 40V, Positive-QTOF | splash10-0kdj-9500000000-c8be90a9ed6a118005e2 | 2021-09-24 | 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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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019785 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 511265 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 588151 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1881801 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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