| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:53 UTC |
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| Update date | 2018-05-28 19:09:15 UTC |
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| Primary ID | FDB011908 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Methyl (Z)-2-decene-4,6,8-triynoate |
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| Description | Methyl (Z)-2-decene-4,6,8-triynoate, also known as dehydromatricaria methyl ester or (e)-2-decene-4,6,8-triynoate methyl 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 small amount of articles have been published on Methyl (Z)-2-decene-4,6,8-triynoate. |
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| CAS Number | 2739-57-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C11H8O2 |
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| IUPAC name | methyl (2E)-dec-2-en-4,6,8-triynoate |
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| InChI Identifier | InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+ |
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| InChI Key | LBAVIXQTLKRIGP-MDZDMXLPSA-N |
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| Isomeric SMILES | COC(=O)\C=C\C#CC#CC#CC |
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| Average Molecular Weight | 172.18 |
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| Monoisotopic Molecular Weight | 172.0524295 |
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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
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl 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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| Ontology | No ontology term |
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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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| Predicted GC-MS | cis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03dl-3900000000-cffa9b3f82e26028d9ef | Spectrum | | Predicted GC-MS | cis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | cis-Dehydromatricaria ester, 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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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-0900000000-49e99284cef53b98b3f4 | 2016-06-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006w-5900000000-ba604304f938231e1de4 | 2016-06-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gxt-9400000000-55baec04e721b2b63ee2 | 2016-06-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-560a67a335507b08b814 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dr-1900000000-7d634a20f71503d82350 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000f-9700000000-27bc3f46b11c422a7d34 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9400000000-f5789fcb84c3a59ddbed | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dr-9300000000-cbf1399ee8c988a62533 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ya-9300000000-9300de353e9c3e8dc8a0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-f04fd6be92e3fffe5f8d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2900000000-8534f73fe2b24b1f995d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dr-9500000000-6ea76b020e649ec23f29 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4444586 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C08446 |
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| Pubchem Compound ID | 5281146 |
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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 | HMDB33765 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CPT13-R:HBS31-Z |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00000158 |
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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 | Not Available |
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| GoodScent ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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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 | |
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