Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:19:16 UTC |
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Update Date | 2023-02-21 17:23:27 UTC |
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HMDB ID | HMDB0033577 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 10-Undecen-2-one |
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Description | 10-Undecen-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 10-undecen-2-one is considered to be an oxygenated hydrocarbon. 10-Undecen-2-one is a citrus and fatty tasting compound. Based on a literature review very few articles have been published on 10-Undecen-2-one. |
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Structure | InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h3H,1,4-10H2,2H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H20O |
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Average Molecular Weight | 168.2759 |
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Monoisotopic Molecular Weight | 168.151415262 |
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IUPAC Name | undec-10-en-2-one |
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Traditional Name | undec-10-en-2-one |
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CAS Registry Number | 36219-73-5 |
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SMILES | CC(=O)CCCCCCCC=C |
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InChI Identifier | InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h3H,1,4-10H2,2H3 |
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InChI Key | FJHNSGVMPSITEQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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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10-Undecen-2-one,1TMS,isomer #1 | C=CCCCCCCC=C(C)O[Si](C)(C)C | 1453.0 | Semi standard non polar | 33892256 | 10-Undecen-2-one,1TMS,isomer #1 | C=CCCCCCCC=C(C)O[Si](C)(C)C | 1413.9 | Standard non polar | 33892256 | 10-Undecen-2-one,1TMS,isomer #2 | C=CCCCCCCCC(=C)O[Si](C)(C)C | 1418.8 | Semi standard non polar | 33892256 | 10-Undecen-2-one,1TMS,isomer #2 | C=CCCCCCCCC(=C)O[Si](C)(C)C | 1439.0 | Standard non polar | 33892256 | 10-Undecen-2-one,1TBDMS,isomer #1 | C=CCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C | 1697.6 | Semi standard non polar | 33892256 | 10-Undecen-2-one,1TBDMS,isomer #1 | C=CCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C | 1602.9 | Standard non polar | 33892256 | 10-Undecen-2-one,1TBDMS,isomer #2 | C=CCCCCCCCC(=C)O[Si](C)(C)C(C)(C)C | 1663.0 | Semi standard non polar | 33892256 | 10-Undecen-2-one,1TBDMS,isomer #2 | C=CCCCCCCCC(=C)O[Si](C)(C)C(C)(C)C | 1624.9 | Standard non 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 - 10-Undecen-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-102c1058caf82053572d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Undecen-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 10-Undecen-2-one 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 - 10-Undecen-2-one 10V, Positive-QTOF | splash10-0gb9-0900000000-01a7fdcd0456e6adb4f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Positive-QTOF | splash10-0uxr-6900000000-66ec24c43a216c4850e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Positive-QTOF | splash10-0ktf-9100000000-3ea5d4b5bfc960a48fa0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 10V, Negative-QTOF | splash10-014i-0900000000-e99817e239c9ab0beae9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Negative-QTOF | splash10-014i-2900000000-9905a55ee112daf71253 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Negative-QTOF | splash10-0a4i-9300000000-54066b2bca78526c34ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 10V, Positive-QTOF | splash10-00lr-9200000000-bbb08ce590dd96b7c73b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Positive-QTOF | splash10-067l-9000000000-7e94d54f230f26a86f1b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Positive-QTOF | splash10-05mo-9000000000-15135101288529d01553 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 10V, Negative-QTOF | splash10-014i-0900000000-4a2e8ef51c3998b9532e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 20V, Negative-QTOF | splash10-014i-2900000000-062d2652acf5fff19aa8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10-Undecen-2-one 40V, Negative-QTOF | splash10-0006-9000000000-b3b4440a703b5e1abaa5 | 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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