Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:37 UTC |
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Update date | 2019-11-26 03:20:13 UTC |
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Primary ID | FDB021321 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl 2-propenyl disulfide |
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Description | Methyl 2-propenyl disulfide, also known as 3-(methyldisulfanyl)-1-propene or methyl allyl disulfide, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Methyl 2-propenyl disulfide is an alliaceous, garlic, and green tasting compound. Methyl 2-propenyl disulfide is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). Methyl 2-propenyl disulfide has also been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), garden onion (var.), allia (Allium), onion-family vegetables, and welsh onions (Allium fistulosum). This could make methyl 2-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl 2-propenyl disulfide. |
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CAS Number | 2179-58-0 |
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Structure | |
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Synonyms | Synonym | Source |
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3-(Methyldisulfanyl)-1-propene | ChEBI | 3-(Methyldithio)prop-1-ene | ChEBI | 4,5-Dithia-1-hexene | ChEBI | Allyl methyl disulphide | ChEBI | Methyl allyl disulfide | ChEBI | Methylallyl disulphide | ChEBI | Allyl methyl disulfide | Kegg | 3-(Methyldisulphanyl)-1-propene | Generator | Methyl allyl disulphide | Generator | Methylallyl disulfide | Generator | Methyl 2-propenyl disulphide | Generator | Methyl 2-propenyl disulfide | ChEBI | 2-Propenylmethyldisulfide | HMDB | 3-(Methyldisulfanyl)prop-1-ene | HMDB | Disulfide, allyl methyl | HMDB | Disulfide, methyl 2-propenyl | HMDB | FEMA 3127 | HMDB | 2-propenylmethyldisulfide | biospider | 3-(methyldisulfanyl)prop-1-ene | biospider | 3-(methyldithio)prop-1-ene | biospider |
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Predicted Properties | |
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Chemical Formula | C4H8S2 |
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IUPAC name | 3-(methyldisulfanyl)prop-1-ene |
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InChI Identifier | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 |
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InChI Key | XNZOTQPMYMCTBZ-UHFFFAOYSA-N |
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Isomeric SMILES | CSSCC=C |
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Average Molecular Weight | 120.236 |
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Monoisotopic Molecular Weight | 120.006741636 |
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Classification |
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Description | Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Allyl sulfur compounds |
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Sub Class | Not Available |
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Direct Parent | Allyl sulfur compounds |
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Alternative Parents | |
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Substituents | - Allyl sulfur compound
- Dialkyldisulfide
- Organic disulfide
- Sulfenyl compound
- 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 | 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 39.96%; H 6.71%; S 53.34% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-00dl-9400000000-856243b0edb1ecdb248c | 2015-03-01 | View Spectrum | GC-MS | Methyl 2-propenyl disulfide, non-derivatized, GC-MS Spectrum | splash10-006x-9400000000-b22656c2fc50d291c433 | Spectrum | GC-MS | Methyl 2-propenyl disulfide, non-derivatized, GC-MS Spectrum | splash10-006x-9400000000-b22656c2fc50d291c433 | Spectrum | Predicted GC-MS | Methyl 2-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-3fa975297f7692e3fe54 | Spectrum | Predicted GC-MS | Methyl 2-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Methyl 2-propenyl disulfide, 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 | splash10-00di-2900000000-e03c0f5ea97b029207c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9100000000-abe867e9c4013484ac4e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-e7405b22a930dc4a3b78 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-7900000000-a33d414c2259e6db3436 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dm-9000000000-d315cbc5a8b4f1c41d66 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-d7971f432840cb9b5c5d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004m-9000000000-ef96b828ac069c1341a6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-b8ccb9f6306766cb8e14 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-1d58e6810a052e42af36 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00b9-9000000000-9af83ce6d3c6853ffc90 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fr-9000000000-06ae20f4fc773ea95001 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000g-9000000000-78aa2b9636ad8c22c806 | 2021-09-25 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 56217 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C08383 |
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Pubchem Compound ID | 62434 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 6854 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41389 |
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CRC / DFC (Dictionary of Food Compounds) ID | NQV49-O:NQV49-O |
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EAFUS ID | 114 |
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Dr. Duke ID | METHYL-2-PROPENYLDISULFIDE|ALLYL-METHYL-DISULFIDE|METHYL-ALLYL-DISULFIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001257 |
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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 | rw1009831 |
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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 | Descriptor | ID | Definition | Reference |
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anti cancer | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE |
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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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alliaceous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| garlic |
- 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.
| 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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — 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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