Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:44 UTC |
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Update date | 2020-02-24 19:10:58 UTC |
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Primary ID | FDB007689 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Octa-3-5-dien-2-one |
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Description | Trans, trans-3,5-octadien-2-one, also known as (E)-3,(E)-5-octadien-2-one or 3,5-octadien-2-one (e,e), is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, trans, trans-3,5-octadien-2-one is considered to be an oxygenated hydrocarbon lipid molecule. Trans, trans-3,5-octadien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Trans, trans-3,5-octadien-2-one has a fruity, grassy, and green taste. |
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CAS Number | 30086-02-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H12O |
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IUPAC name | (3E,5E)-octa-3,5-dien-2-one |
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InChI Identifier | InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+ |
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InChI Key | LWRKMRFJEUFXIB-YTXTXJHMSA-N |
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Isomeric SMILES | CC\C=C\C=C\C(C)=O |
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Average Molecular Weight | 124.1803 |
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Monoisotopic Molecular Weight | 124.088815006 |
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Classification |
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Description | Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. |
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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 | Enones |
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Alternative Parents | |
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Substituents | - Enone
- Acryloyl-group
- 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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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 | Octa-3-5-dien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0536-9200000000-221988a008e54a9d9b8f | Spectrum | Predicted GC-MS | Octa-3-5-dien-2-one, 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 | splash10-056r-2900000000-f5ad537c95e275cb5478 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ar0-8900000000-337cfbe0cf87ff8f6f38 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1003-9000000000-6d8e022b6c4961b7df2c | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1900000000-857bb73c363c5cde5239 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-5900000000-9199db3c78cada57df14 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9300000000-64dc3f0a6cc6fb339541 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00o0-9100000000-007763585dc2c8493b9b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0v00-9000000000-abb2e331bae7f61b9928 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr6-9000000000-4569c4050a3f6cc34a39 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-00801aeda489de519652 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-4900000000-0c2d07318c3d6d5211e6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-07vi-9000000000-98cadffd393663e8826c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 86592 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | OCTA-3-5-DIEN-2-ONE |
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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 | — 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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