Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:08 UTC |
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Update date | 2019-11-26 03:06:38 UTC |
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Primary ID | FDB012363 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid |
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Description | (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, also known as (2E,4E)-2,7-dimethylocta-2,4-dienedioate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid. |
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CAS Number | 110107-15-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H14O4 |
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IUPAC name | (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid |
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InChI Identifier | InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+ |
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InChI Key | ZBXYMKUZCWCGPC-BDWKERMESA-N |
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Isomeric SMILES | CC(C\C=C\C=C(/C)C(O)=O)C(O)=O |
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Average Molecular Weight | 198.2158 |
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Monoisotopic Molecular Weight | 198.089208936 |
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Classification |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid
- 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 | Not Available |
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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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Predicted GC-MS | (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fi3-6900000000-12e7aff180eb1b681d0b | Spectrum | Predicted GC-MS | (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fr-9221000000-c91ee355d3a349f31559 | Spectrum | Predicted GC-MS | (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, 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 | splash10-0002-0900000000-25a79c8e005ceca5cfd5 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fc1-3900000000-ad0c0ae1a8b982efac48 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9700000000-d309cc31171fd262fefe | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-db0c1e584ddfe751970e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0900000000-ce20476435b9c13fe484 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abc-9700000000-252575cdae89708d505a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-894d391d8374fa52e9a1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-be85634741f23bab0b61 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0059-9200000000-fe7abad923fa8624e84d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0032-1900000000-f2ca447f4c25010b3a9b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00or-9000000000-03c17603534dbee984d9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-9200000000-011f7880e95d942d8634 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9129733 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10954516 |
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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 | HMDB34099 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFY21-C:HGO06-K |
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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 | Not Available |
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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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