Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:58 UTC |
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Update date | 2019-11-26 03:09:15 UTC |
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Primary ID | FDB013898 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Hexen-3-one |
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Description | 4-Hexen-3-one, also known as (e)-2-hexen-4-one or fema 3352, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 4-Hexen-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Hexen-3-one is an ethereal, green, and metallic tasting compound. 4-Hexen-3-one has been detected, but not quantified in, several different foods, such as japanese pumpkins, jutes, plains prickly pears, pomegranates, and naranjilla. This could make 4-hexen-3-one a potential biomarker for the consumption of these foods. |
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CAS Number | 2497-21-4 |
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Structure | |
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Synonyms | Synonym | Source |
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trans-4-Hexene-3-one | HMDB | (e)-4-Hexen-3-one | HMDB | (e)-Hex-4-en-3-one | HMDB | (e)-2-Hexene-4-one | HMDB | (e)-2-Hexen-4-one | HMDB | (4E)-4-Hexen-3-one | HMDB | (e)-CH3CH=chc(=o)C2H5 | HMDB | 2-Hexen-4-one | HMDB | 2-Hexene-4-one | HMDB | 4-Hexen-3-one, predominantly trans | HMDB | 4-Hexene-3-one | HMDB | FEMA 3352 | HMDB | (E)-Hex-4-ene-3-one | HMDB | 4-Hexen-3-one | HMDB | Ethyl 1-propenyl ketone | HMDB | trans-4-Hexen-3-one | HMDB | (E)-CH3CH=CHC(=O)C2H5 | biospider | 4-Hexen-3-one, (4E)- | biospider |
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Predicted Properties | |
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Chemical Formula | C6H10O |
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IUPAC name | (4E)-hex-4-en-3-one |
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InChI Identifier | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+ |
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InChI Key | FEWIGMWODIRUJM-HWKANZROSA-N |
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Isomeric SMILES | CCC(=O)\C=C\C |
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Average Molecular Weight | 98.143 |
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Monoisotopic Molecular Weight | 98.073164942 |
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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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 73.43%; H 10.27%; O 16.30% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Boiling Pt : 138.5 oC | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9000000000-c3a77f2058c6dc4dbe46 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-513c2ed222c93188b2f5 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-d3ec1087bd6e284d2631 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-6cad2c9d2d776d11b77b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-97d9227763c0306fddbd | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-98fc090a54d40b4227f7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o3-9000000000-c252c2d763ac2b9767c1 | JSpectraViewer |
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External Links |
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ChemSpider ID | 4517756 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5365811 |
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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 | HMDB35239 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJQ82-F:JJQ82-F |
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EAFUS ID | 1640 |
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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 | rw1026601 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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pungent |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ethereal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| metallic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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