| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:54 UTC |
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| Update date | 2019-11-26 03:05:48 UTC |
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| Primary ID | FDB011947 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB 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. Based on a literature review a significant number of articles have been published on Ethyl dodecanoate. |
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| CAS Number | 106-33-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C14H28O2 |
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| IUPAC name | ethyl dodecanoate |
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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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| Isomeric SMILES | CCCCCCCCCCCC(=O)OCC |
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| Average Molecular Weight | 228.3709 |
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| Monoisotopic Molecular Weight | 228.20893014 |
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| Classification |
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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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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| GC-MS | Ethyl dodecanoate, non-derivatized, GC-MS Spectrum | splash10-000l-9100000000-3c72f0ffdafbe522391e | Spectrum | | GC-MS | Ethyl dodecanoate, non-derivatized, GC-MS Spectrum | splash10-000i-9200000000-9c0b8381b214359f116b | Spectrum | | GC-MS | Ethyl dodecanoate, non-derivatized, GC-MS Spectrum | splash10-000i-9300000000-53980699cddfb543d2db | Spectrum | | GC-MS | Ethyl dodecanoate, non-derivatized, GC-MS Spectrum | splash10-000l-9100000000-3c72f0ffdafbe522391e | Spectrum | | GC-MS | Ethyl dodecanoate, non-derivatized, GC-MS Spectrum | splash10-000i-9200000000-9c0b8381b214359f116b | Spectrum | | GC-MS | Ethyl dodecanoate, non-derivatized, GC-MS Spectrum | splash10-000i-9300000000-53980699cddfb543d2db | Spectrum | | Predicted GC-MS | Ethyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-9700000000-e60d5951cdca399e94e1 | Spectrum | | Predicted GC-MS | Ethyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-004i-0090000000-b9b9ec1ac8becda72ab0 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1590000000-2d567432d2ca43be4a59 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0564-6920000000-54c134bdee53b5229698 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9200000000-36fccd37359860945ed9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-2790000000-523de103778fd01c8bb1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003s-5930000000-43a5c8836eb357352a42 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052e-9400000000-704561cf45a59278197e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0930000000-a29bb77cdf30a39f07fa | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2910000000-69f6c916b66e68e802b6 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-66f2c03d796a9bc2e8cf | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9770000000-61a5087486f983026b33 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-3f808f84f5607a846a1e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-de04c2beb589547f4641 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 7512 |
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| ChEMBL ID | CHEMBL3187842 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 7800 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB33788 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CPX59-D:HBZ42-M |
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| EAFUS ID | 1242 |
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| Dr. Duke ID | DODECANOIC-ACID-ETHYL-ESTER|ETHYL-LAURATE|LAURIC-ACID-ETHYL-ESTER |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00035615 |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | 106-33-2 |
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| GoodScent ID | rw1012431 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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