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 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 a burnt, cabbage, and cooked tasting compound. 2-[(Methylthio)methyl]-2-butenal has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), oyster mushrooms (Pleurotus ostreatus), common mushrooms (Agaricus bisporus), and potatos (Solanum tuberosum). This could make 2-[(methylthio)methyl]-2-butenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-[(Methylthio)methyl]-2-butenal. |
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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-((Methylthio)methyl)-2-butenal | biospider | 2-(Methylmercapto)methyl-2-butenal | biospider | 2-(Methylthio)methyl-2-butenal | biospider | 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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 2-[(Methylthio)methyl]-2-butenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ls-9200000000-369f53e9d82267b87170 | Spectrum | Predicted GC-MS | 2-[(Methylthio)methyl]-2-butenal, 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 | splash10-001i-3900000000-ad7cf424fb8a72c9ee9b | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9400000000-f19de4d3e8f84be1fbd6 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9100000000-a59c4ae26c5c5b9c342e | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-f9187d0a5e734095ebf7 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9100000000-29cd1035b5d7f45663e3 | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e6df13e02bcf6b22267e | 2016-09-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9000000000-c48dde0b891b164d09cd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-9000000000-767dd559aa40a6c0f34a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-9000000000-bbf87851eca2300153cc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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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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