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 17:40:41 UTC |
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Update Date | 2022-03-07 02:52:48 UTC |
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HMDB ID | HMDB0031052 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hexadecanone |
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Description | 2-Hexadecanone 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, 2-hexadecanone is considered to be an oxygenated hydrocarbon. 2-Hexadecanone is a fruity tasting compound. 2-Hexadecanone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, cauliflowers (Brassica oleracea var. botrytis), and fats and oils. This could make 2-hexadecanone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Hexadecanone. |
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Structure | InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3 |
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Synonyms | Value | Source |
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3-Hexadecanone | HMDB | Hexadecan-2-one | HMDB | Methyl tetradecyl ketone | HMDB |
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Chemical Formula | C16H32O |
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Average Molecular Weight | 240.4247 |
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Monoisotopic Molecular Weight | 240.245315646 |
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IUPAC Name | hexadecan-2-one |
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Traditional Name | hexadecan-2-one |
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CAS Registry Number | 18787-63-8 |
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SMILES | CCCCCCCCCCCCCCC(C)=O |
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InChI Identifier | InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3 |
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InChI Key | XCXKZBWAKKPFCJ-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 | Not Available |
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Physical Properties |
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State | Solid |
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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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2-Hexadecanone,1TMS,isomer #1 | CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C | 1969.3 | Semi standard non polar | 33892256 | 2-Hexadecanone,1TMS,isomer #1 | CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C | 1937.3 | Standard non polar | 33892256 | 2-Hexadecanone,1TMS,isomer #2 | C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C | 1925.7 | Semi standard non polar | 33892256 | 2-Hexadecanone,1TMS,isomer #2 | C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C | 1936.5 | Standard non polar | 33892256 | 2-Hexadecanone,1TBDMS,isomer #1 | CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C | 2198.5 | Semi standard non polar | 33892256 | 2-Hexadecanone,1TBDMS,isomer #1 | CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C | 2099.6 | Standard non polar | 33892256 | 2-Hexadecanone,1TBDMS,isomer #2 | C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2161.9 | Semi standard non polar | 33892256 | 2-Hexadecanone,1TBDMS,isomer #2 | C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2095.7 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 2-Hexadecanone EI-B (Non-derivatized) | splash10-0a4l-9000000000-5d631cf5b1a8da2be734 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Hexadecanone EI-B (Non-derivatized) | splash10-0a4l-9000000000-5d631cf5b1a8da2be734 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hexadecanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-db02ace6901567141895 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hexadecanone 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-Hexadecanone 10V, Positive-QTOF | splash10-006x-0190000000-33d51b5e180f2f3fb027 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Positive-QTOF | splash10-00ec-8970000000-cf55165a4cd16b4a1afa | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Positive-QTOF | splash10-052f-9500000000-2312a44e3eb1e49be9cc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 10V, Negative-QTOF | splash10-000i-0090000000-9c9358d76cb28d82c1ae | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Negative-QTOF | splash10-000i-2190000000-fb99bfbdb63b0affa739 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Negative-QTOF | splash10-0a4i-9310000000-14f00fb6682f69357e25 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 10V, Negative-QTOF | splash10-000i-0090000000-e9cfd21030307afc8fbd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Negative-QTOF | splash10-000i-1090000000-b0e71c72708b26df76ed | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Negative-QTOF | splash10-052f-9210000000-6f6c1fd26287261b5601 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 10V, Positive-QTOF | splash10-006x-8390000000-09e77ecbe3c7da35e582 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Positive-QTOF | splash10-0apj-9000000000-0447b5175654878076fa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Positive-QTOF | splash10-0a4l-9000000000-95317356a1796078c3fa | 2021-09-22 | Wishart Lab | View Spectrum |
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