Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 05:05:35 UTC |
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Update Date | 2021-09-24 05:05:35 UTC |
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HMDB ID | HMDB0303846 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-acetyl-1,4,5,6-tetrahydropyridine |
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Description | 6-acetyl-1,2,3,4-tetrahydropyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review a significant number of articles have been published on 6-acetyl-1,2,3,4-tetrahydropyridine. |
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Structure | InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3 |
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Synonyms | Value | Source |
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2-Acetyltetrahydropyridine | ChEBI |
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Chemical Formula | C7H11NO |
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Average Molecular Weight | 125.171 |
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Monoisotopic Molecular Weight | 125.084063978 |
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IUPAC Name | 1-(1,4,5,6-tetrahydropyridin-2-yl)ethan-1-one |
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Traditional Name | 2-acetyltetrahydropyridine |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=CCCCN1 |
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InChI Identifier | InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3 |
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InChI Key | HRAOWRVFLSYJKN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Hydropyridines |
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Direct Parent | Tetrahydropyridines |
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Alternative Parents | |
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Substituents | - Tetrahydropyridine
- Alpha-aminoketone
- Ketone
- Secondary aliphatic amine
- Enamine
- Secondary amine
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CCCCN1 | 1365.4 | Semi standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CCCCN1 | 1358.9 | Standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CCCCN1 | 1888.9 | Standard polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #2 | CC(=O)C1=CCCCN1[Si](C)(C)C | 1392.3 | Semi standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #2 | CC(=O)C1=CCCCN1[Si](C)(C)C | 1277.6 | Standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TMS,isomer #2 | CC(=O)C1=CCCCN1[Si](C)(C)C | 1811.7 | Standard polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,2TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C | 1508.1 | Semi standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,2TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C | 1427.4 | Standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,2TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C | 1796.6 | Standard polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1 | 1600.3 | Semi standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1 | 1533.0 | Standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1 | 2124.8 | Standard polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #2 | CC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C | 1616.2 | Semi standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #2 | CC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C | 1504.7 | Standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,1TBDMS,isomer #2 | CC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C | 2009.1 | Standard polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,2TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C | 1936.6 | Semi standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,2TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C | 1795.3 | Standard non polar | 33892256 | 2-acetyl-1,4,5,6-tetrahydropyridine,2TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C | 2040.1 | Standard polar | 33892256 |
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| 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-acetyl-1,4,5,6-tetrahydropyridine 10V, Positive-QTOF | splash10-004i-0900000000-180c08c196438fb97e5e | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Positive-QTOF | splash10-0pdi-9800000000-f846568996f81e8f19df | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Positive-QTOF | splash10-0zfr-9000000000-154ca28771cbca2f4e0a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 10V, Negative-QTOF | splash10-00di-0900000000-18be01b2c44074c5b042 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Negative-QTOF | splash10-00di-0900000000-8a8c5f5aaafae6446951 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Negative-QTOF | splash10-067i-9200000000-924408c22937b78503ab | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 10V, Negative-QTOF | splash10-00di-1900000000-5a624b797e482fd2b748 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Negative-QTOF | splash10-008c-9300000000-806f8c3a27e29262e13c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Negative-QTOF | splash10-0006-9000000000-f12dd10b3cdec811855d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 10V, Positive-QTOF | splash10-004i-0900000000-ca6a3b3decadd008391a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 20V, Positive-QTOF | splash10-002f-9400000000-35d47592a179c76181c0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-acetyl-1,4,5,6-tetrahydropyridine 40V, Positive-QTOF | splash10-0006-9000000000-14978e09817ed0c94197 | 2021-10-21 | Wishart Lab | View Spectrum |
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