| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:25 UTC |
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| Update date | 2019-11-26 03:01:25 UTC |
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| Primary ID | FDB007029 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | But-3-en-2-one |
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| Description | But-3-en-2-one, also known as 2-butenone or methyl vinyl ketone, 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, but-3-en-2-one is considered to be an oxygenated hydrocarbon lipid molecule. But-3-en-2-one is soluble (in water) and an extremely weak acidic compound (based on its pKa). But-3-en-2-one can be found in a number of food items such as kai-lan, roman camomile, black chokeberry, and orange mint, which makes but-3-en-2-one a potential biomarker for the consumption of these food products. But-3-en-2-one can be found primarily in saliva. |
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| CAS Number | 78-94-4 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C4H6O |
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| IUPAC name | but-3-en-2-one |
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| InChI Identifier | InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 |
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| InChI Key | FUSUHKVFWTUUBE-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(=O)C=C |
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| Average Molecular Weight | 70.0898 |
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| Monoisotopic Molecular Weight | 70.041864814 |
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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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| Disposition | Biological location: |
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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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| GC-MS | But-3-en-2-one, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-ed02292aef1db44add36 | Spectrum | | GC-MS | But-3-en-2-one, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-ed02292aef1db44add36 | Spectrum | | Predicted GC-MS | But-3-en-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-9000000000-7889778914291fa917e6 | Spectrum | | Predicted GC-MS | But-3-en-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | But-3-en-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 | splash10-0fk9-9000000000-28c3775979d7c3f4c49d | 2015-05-26 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-9000000000-2ba01a39c9ee7b13934e | 2015-05-26 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-f9c13fc27ac30b1a72a2 | 2015-05-26 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-bd2d4e16fe55ae64c98e | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-b28391ec6f225edc39ea | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9000000000-d6a37a7e9cc65b7c35e5 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-9000000000-840760bd886e85a1af14 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-9000000000-b56c301b9f99eaffd3af | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-9000000000-096687ce35448d5c415b | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-1fe3e74f4451b5653b93 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-d073b2a720f72d048777 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-9000000000-98d78b7b076f953f437a | 2021-09-25 | 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 | Not Available |
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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 | BUT-3-EN-2-ONE|METHYL-VINYL-KETONE |
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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 | Methyl_vinyl_ketone |
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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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