Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 18:33:02 UTC |
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Update Date | 2022-03-07 02:53:51 UTC |
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HMDB ID | HMDB0033788 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl dodecanoate |
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Description | Ethyl dodecanoate, also known as ethyl laurinate or laate ethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl dodecanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
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Structure | InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3 |
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Synonyms | Value | Source |
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Dodecanoic acid ethyl ester | ChEBI | Ethyl laurinate | ChEBI | Lauric acid ethyl ester | ChEBI | Dodecanoate ethyl ester | Generator | Ethyl laurinic acid | Generator | Laate ethyl ester | Generator | Laic acid ethyl ester | Generator | Ethyl dodecanoic acid | Generator | Dodecanoic acid, ethyl ester | HMDB | Dodecanoic acid,ethyl ester | HMDB | Ethyl dodecylate | HMDB | Ethyl ester dodecanoic acid | HMDB | Ethyl laurate | HMDB | Ethyl N-dodecanoate | HMDB | Ethyl N-dodecanote | HMDB | Ethyllaurate | HMDB | FEMA 2441 | HMDB | Lauric acid, ethyl ester | HMDB | Lauric acid, ethyl ester (8ci) | HMDB |
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Chemical Formula | C14H28O2 |
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Average Molecular Weight | 228.3709 |
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Monoisotopic Molecular Weight | 228.20893014 |
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IUPAC Name | ethyl dodecanoate |
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Traditional Name | ethyl laurate |
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CAS Registry Number | 106-33-2 |
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SMILES | CCCCCCCCCCCC(=O)OCC |
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InChI Identifier | InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3 |
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InChI Key | MMXKVMNBHPAILY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
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Role | |
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Physical Properties |
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State | Liquid |
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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 IndicesUnderivatized |
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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 - Ethyl dodecanoate EI-B (Non-derivatized) | splash10-000l-9100000000-3c72f0ffdafbe522391e | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl dodecanoate EI-B (Non-derivatized) | splash10-000i-9200000000-9c0b8381b214359f116b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl dodecanoate EI-B (Non-derivatized) | splash10-000i-9300000000-53980699cddfb543d2db | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl dodecanoate EI-B (Non-derivatized) | splash10-000l-9100000000-3c72f0ffdafbe522391e | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl dodecanoate EI-B (Non-derivatized) | splash10-000i-9200000000-9c0b8381b214359f116b | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl dodecanoate EI-B (Non-derivatized) | splash10-000i-9300000000-53980699cddfb543d2db | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9700000000-e60d5951cdca399e94e1 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl dodecanoate 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl dodecanoate 35V, Negative-QTOF | splash10-004i-0090000000-b9b9ec1ac8becda72ab0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 10V, Positive-QTOF | splash10-004i-1590000000-2d567432d2ca43be4a59 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 20V, Positive-QTOF | splash10-0564-6920000000-54c134bdee53b5229698 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 40V, Positive-QTOF | splash10-052f-9200000000-36fccd37359860945ed9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 10V, Negative-QTOF | splash10-0059-2790000000-523de103778fd01c8bb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 20V, Negative-QTOF | splash10-003s-5930000000-43a5c8836eb357352a42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 40V, Negative-QTOF | splash10-052e-9400000000-704561cf45a59278197e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 10V, Negative-QTOF | splash10-001i-0930000000-a29bb77cdf30a39f07fa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 20V, Negative-QTOF | splash10-001i-2910000000-69f6c916b66e68e802b6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 40V, Negative-QTOF | splash10-0006-9400000000-66f2c03d796a9bc2e8cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 10V, Positive-QTOF | splash10-004i-9770000000-61a5087486f983026b33 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 20V, Positive-QTOF | splash10-0a4i-9000000000-3f808f84f5607a846a1e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl dodecanoate 40V, Positive-QTOF | splash10-0a4l-9000000000-de04c2beb589547f4641 | 2021-09-22 | 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, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum |
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