Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:48 UTC |
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Update date | 2019-11-26 02:59:12 UTC |
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Primary ID | FDB003437 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-[(Methylthio)methyl]-2-butenal |
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Description | 2-[(Methylthio)methyl]-2-butenal, also known as 2-ethylidene methional or fema 3601, belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-[(Methylthio)methyl]-2-butenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-[(Methylthio)methyl]-2-butenal is a burnt, cabbage, and cooked tasting compound. 2-[(Methylthio)methyl]-2-butenal has been detected, but not quantified in, a few different foods, such as coffee and coffee products, mushrooms, and potato. This could make 2-[(methylthio)methyl]-2-butenal a potential biomarker for the consumption of these foods. |
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CAS Number | 40878-72-6 |
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Structure | |
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Synonyms | Synonym | Source |
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2-((Methylthio)methyl)-2-butenal | HMDB | 2-(Methylmercapto)methyl-2-butenal | HMDB | 2-(Methylthio)methyl-2-butenal | HMDB | 2-Ethylidene methional | HMDB | FEMA 3601 | HMDB | (2E)-2-[(Methylsulphanyl)methyl]but-2-enal | Generator | 2-Butenal, 2-((methylthio)methyl)- | biospider |
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Predicted Properties | |
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Chemical Formula | C6H10OS |
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IUPAC name | (2E)-2-[(methylsulfanyl)methyl]but-2-enal |
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InChI Identifier | InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+ |
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InChI Key | IBSLHWQWKUNIJE-ZZXKWVIFSA-N |
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Isomeric SMILES | CSC\C(=C\C)C=O |
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Average Molecular Weight | 130.208 |
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Monoisotopic Molecular Weight | 130.045235632 |
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Classification |
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Description | belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
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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 | Enals |
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Alternative Parents | |
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Substituents | - Enal
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aldehyde
- 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 - 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 55.35%; H 7.74%; O 12.29%; S 24.63% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp5 77° | DFC |
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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 | splash10-00ls-9200000000-369f53e9d82267b87170 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-3900000000-ad7cf424fb8a72c9ee9b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9400000000-f19de4d3e8f84be1fbd6 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9100000000-a59c4ae26c5c5b9c342e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-f9187d0a5e734095ebf7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9100000000-29cd1035b5d7f45663e3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e6df13e02bcf6b22267e | JSpectraViewer |
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External Links |
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ChemSpider ID | 30776898 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 57501028 |
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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 | HMDB31370 |
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CRC / DFC (Dictionary of Food Compounds) ID | CYL53-A:CYL53-A |
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EAFUS ID | 2534 |
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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 | rw1037021 |
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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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burnt |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| matches |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cooked |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cabbage |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| onion |
- 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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