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 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 ethereal, green, and metallic tasting compound. 4-Hexen-3-one has been detected, but not quantified in, several different foods, such as sweet oranges (Citrus sinensis), black radishes (Raphanus sativus var. niger), lentils (Lens culinaris), japanese chestnuts (Castanea crenata), and savoy cabbages (Brassica oleracea var. sabauda). This could make 4-hexen-3-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Hexen-3-one. |
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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 | MetaCyc, HMDB | (E)-4-Hexen-3-one | MetaCyc, HMDB | (e)-Hex-4-en-3-one | MetaCyc, HMDB | (e)-2-Hexene-4-one | MetaCyc, HMDB | (e)-2-Hexen-4-one | MetaCyc, 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)-4-Hexen-3-one | MetaCyc | (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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 4-Hexen-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00kf-9000000000-c3a77f2058c6dc4dbe46 | Spectrum | Predicted GC-MS | 4-Hexen-3-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, Negative | splash10-0002-9000000000-97d9227763c0306fddbd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-98fc090a54d40b4227f7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o3-9000000000-c252c2d763ac2b9767c1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-9000000000-8b3685d5528ef59bdb17 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05mk-9000000000-97f61c7dfb4f0cb17176 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-10049e2cfa07b14083f5 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-513c2ed222c93188b2f5 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-d3ec1087bd6e284d2631 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-6cad2c9d2d776d11b77b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-74f975c5cfa1fee5b351 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mo-9000000000-aba2ae2dd4a346ca5e00 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-9000000000-2bdb042235370d4442ed | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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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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