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 22:11:47 UTC |
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Update Date | 2021-09-26 22:53:19 UTC |
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HMDB ID | HMDB0245091 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Cyclooctyl-2-hydroxyethylamine |
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Description | 2-amino-1-cyclooctylethan-1-ol belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review very few articles have been published on 2-amino-1-cyclooctylethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-cyclooctyl-2-hydroxyethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Cyclooctyl-2-hydroxyethylamine 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/C10H21NO/c11-8-10(12)9-6-4-2-1-3-5-7-9/h9-10,12H,1-8,11H2 |
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Synonyms | Value | Source |
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2-Cyclooctyl-2-hydroxyethylamine hydrochloride | MeSH |
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Chemical Formula | C10H21NO |
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Average Molecular Weight | 171.284 |
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Monoisotopic Molecular Weight | 171.1623143 |
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IUPAC Name | 2-amino-1-cyclooctylethan-1-ol |
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Traditional Name | 2-amino-1-cyclooctylethanol |
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CAS Registry Number | Not Available |
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SMILES | NCC(O)C1CCCCCCC1 |
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InChI Identifier | InChI=1S/C10H21NO/c11-8-10(12)9-6-4-2-1-3-5-7-9/h9-10,12H,1-8,11H2 |
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InChI Key | NUOYMOJXFODLFN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | 1,2-aminoalcohols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- 1,2-aminoalcohol
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Primary aliphatic amine
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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-Cyclooctyl-2-hydroxyethylamine,2TMS,isomer #1 | C[Si](C)(C)NCC(O[Si](C)(C)C)C1CCCCCCC1 | 1702.4 | Semi standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TMS,isomer #1 | C[Si](C)(C)NCC(O[Si](C)(C)C)C1CCCCCCC1 | 1787.3 | Standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TMS,isomer #1 | C[Si](C)(C)NCC(O[Si](C)(C)C)C1CCCCCCC1 | 2093.4 | Standard polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TMS,isomer #2 | C[Si](C)(C)N(CC(O)C1CCCCCCC1)[Si](C)(C)C | 1841.2 | Semi standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TMS,isomer #2 | C[Si](C)(C)N(CC(O)C1CCCCCCC1)[Si](C)(C)C | 1936.4 | Standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TMS,isomer #2 | C[Si](C)(C)N(CC(O)C1CCCCCCC1)[Si](C)(C)C | 2267.0 | Standard polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,3TMS,isomer #1 | C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1CCCCCCC1 | 1914.4 | Semi standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,3TMS,isomer #1 | C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1CCCCCCC1 | 1981.7 | Standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,3TMS,isomer #1 | C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1CCCCCCC1 | 2128.3 | Standard polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1CCCCCCC1 | 2124.3 | Semi standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1CCCCCCC1 | 2215.0 | Standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1CCCCCCC1 | 2360.9 | Standard polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(O)C1CCCCCCC1)[Si](C)(C)C(C)(C)C | 2264.6 | Semi standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(O)C1CCCCCCC1)[Si](C)(C)C(C)(C)C | 2377.8 | Standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC(O)C1CCCCCCC1)[Si](C)(C)C(C)(C)C | 2479.5 | Standard polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCCCCCC1 | 2538.3 | Semi standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCCCCCC1 | 2599.3 | Standard non polar | 33892256 | 2-Cyclooctyl-2-hydroxyethylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCCCCCC1 | 2465.9 | 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-Cyclooctyl-2-hydroxyethylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9600000000-a7b95fca07ef882d43e1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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-Cyclooctyl-2-hydroxyethylamine 10V, Positive-QTOF | splash10-0iki-0900000000-824a79b715c4bfe30e33 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine 20V, Positive-QTOF | splash10-01p9-1900000000-25aa65a3088609f6057e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine 40V, Positive-QTOF | splash10-000i-4900000000-0995a427c226a52c844f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine 10V, Negative-QTOF | splash10-00di-0900000000-5fad724bb9fc40b70ab8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine 20V, Negative-QTOF | splash10-05fr-0900000000-c179a0b8090dce2e6459 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclooctyl-2-hydroxyethylamine 40V, Negative-QTOF | splash10-014i-4900000000-4c5589da20a042ddcf1c | 2021-10-12 | Wishart Lab | View Spectrum |
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