Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:25:31 UTC |
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Update Date | 2021-09-26 22:53:46 UTC |
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HMDB ID | HMDB0245346 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,2,6,6-Tetramethylpiperidine |
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Description | 2,2,6,6-tetramethylpiperidine belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 2,2,6,6-tetramethylpiperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,6,6-tetramethylpiperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,6,6-Tetramethylpiperidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 |
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Synonyms | Value | Source |
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2,2,6,6-Tetramethylpiperidide | MeSH |
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Chemical Formula | C9H19N |
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Average Molecular Weight | 141.258 |
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Monoisotopic Molecular Weight | 141.151749616 |
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IUPAC Name | 2,2,6,6-tetramethylpiperidine |
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Traditional Name | 2,2,6,6-tetramethylpiperidine |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CCCC(C)(C)N1 |
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InChI Identifier | InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 |
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InChI Key | RKMGAJGJIURJSJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Not Available |
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Direct Parent | Piperidines |
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Alternative Parents | |
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Substituents | - Piperidine
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- 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 | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,2,6,6-Tetramethylpiperidine,1TMS,isomer #1 | CC1(C)CCCC(C)(C)N1[Si](C)(C)C | 1199.8 | Semi standard non polar | 33892256 | 2,2,6,6-Tetramethylpiperidine,1TMS,isomer #1 | CC1(C)CCCC(C)(C)N1[Si](C)(C)C | 1201.7 | Standard non polar | 33892256 | 2,2,6,6-Tetramethylpiperidine,1TMS,isomer #1 | CC1(C)CCCC(C)(C)N1[Si](C)(C)C | 1372.8 | Standard polar | 33892256 | 2,2,6,6-Tetramethylpiperidine,1TBDMS,isomer #1 | CC1(C)CCCC(C)(C)N1[Si](C)(C)C(C)(C)C | 1418.2 | Semi standard non polar | 33892256 | 2,2,6,6-Tetramethylpiperidine,1TBDMS,isomer #1 | CC1(C)CCCC(C)(C)N1[Si](C)(C)C(C)(C)C | 1412.2 | Standard non polar | 33892256 | 2,2,6,6-Tetramethylpiperidine,1TBDMS,isomer #1 | CC1(C)CCCC(C)(C)N1[Si](C)(C)C(C)(C)C | 1493.2 | Standard polar | 33892256 |
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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 - 2,2,6,6-Tetramethylpiperidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004s-9700000000-13d4226628570d140c03 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,6,6-Tetramethylpiperidine 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 - 2,2,6,6-Tetramethylpiperidine 10V, Positive-QTOF | splash10-0006-0900000000-8383baaf1cfde750a2db | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 20V, Positive-QTOF | splash10-0006-2900000000-6aaa994a04102028ea0d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 40V, Positive-QTOF | splash10-052f-9100000000-41b2a35271c5961f0871 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 10V, Negative-QTOF | splash10-0006-0900000000-c118dbc8cc5e4e041525 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 20V, Negative-QTOF | splash10-0006-0900000000-0b7d9090ba1e4dd00ae0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 40V, Negative-QTOF | splash10-0ab9-9800000000-637ce1e522986daeb868 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 10V, Positive-QTOF | splash10-0006-3900000000-85d197e69f9656d1a804 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 20V, Positive-QTOF | splash10-0a4l-9000000000-215768dba27641310bbd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 40V, Positive-QTOF | splash10-0a4l-9000000000-dbed4c57ebab96a7baa0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 10V, Negative-QTOF | splash10-0006-0900000000-78b2e6b082104379b3da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 20V, Negative-QTOF | splash10-0006-0900000000-78b2e6b082104379b3da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,6,6-Tetramethylpiperidine 40V, Negative-QTOF | splash10-0006-0900000000-0b7422f28773c7e0982b | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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