Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:01 UTC |
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Update date | 2019-11-26 03:02:27 UTC |
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Primary ID | FDB008313 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-(Methylthio)-1-propene |
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Description | 3-(Methylthio)-1-propene, also known as allylmethylsulfide or methyl propenyl sulfide, 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. 3-(Methylthio)-1-propene is an alliaceous, garlic, and onion tasting compound. 3-(Methylthio)-1-propene has been detected, but not quantified in, several different foods, such as garden onion (var.), onion-family vegetables, garden onions (Allium cepa), soft-necked garlics (Allium sativum L. var. sativum), and welsh onions (Allium fistulosum). This could make 3-(methylthio)-1-propene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(Methylthio)-1-propene. |
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CAS Number | 10152-76-8 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Methylthio-1-propene | MeSH | Allylmethylsulfide | MeSH | Methyl propenyl sulfide | MeSH | 3-(Methylsulfanyl)-1-propene | HMDB | 3-(methylthio)Propene | HMDB | Allyl methyl sulfide | HMDB | Allyl methyl sulfide, 8ci | HMDB | Allyl methyl sulphide | HMDB | CH3Sch2CH=ch2 | HMDB | Methyl 2-propenyl sulfide | HMDB | Methyl allyl sulfide | HMDB | Methylallyl sulphide | HMDB | Sulfide, allyl methyl | HMDB | 3-(Methylsulphanyl)prop-1-ene | Generator | 1-Propene, 3-(methylthio)- | biospider | 3-(Methylthio)propene | biospider | 3-methylthio-1-propene | biospider | Allyl methyl sulfide, 8CI | db_source | CH3SCH2CH=CH2 | biospider |
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Predicted Properties | |
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Chemical Formula | C4H8S |
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IUPAC name | 3-(methylsulfanyl)prop-1-ene |
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InChI Identifier | InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 |
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InChI Key | NVLPQIPTCCLBEU-UHFFFAOYSA-N |
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Isomeric SMILES | CSCC=C |
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Average Molecular Weight | 88.171 |
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Monoisotopic Molecular Weight | 88.034670946 |
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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
- Dialkylthioether
- Sulfenyl compound
- Thioether
- 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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Process | Naturally occurring process: |
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Foods | Fruits and vegetables: Herbs and spices: |
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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 54.49%; H 9.14%; S 36.37% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 91-93° | 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 | d20 0.88 | DFC |
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Refractive Index | n20D 1.4712 | DFC |
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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 | 3-(Methylthio)-1-propene, non-derivatized, GC-MS Spectrum | splash10-000j-9000000000-cda664188b696a90957d | Spectrum | GC-MS | 3-(Methylthio)-1-propene, non-derivatized, GC-MS Spectrum | splash10-000j-9000000000-cda664188b696a90957d | Spectrum | Predicted GC-MS | 3-(Methylthio)-1-propene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-8eede5374ce73085362f | Spectrum | Predicted GC-MS | 3-(Methylthio)-1-propene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-(Methylthio)-1-propene, 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 | splash10-000i-9000000000-c61da1bdc5fec854f9cd | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-19d9029abea911bc3706 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-3e5187fc43aa8913e006 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-c16f1e63172646987a08 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-383e8f6bd844fd229733 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-f775228c04200c31c12b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9000000000-3a42bbf5948c48912902 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-b0f7eb67671fa7e48d18 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-0ca4eff1d26854becf47 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21159856 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 66282 |
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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 | HMDB31653 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFW32-E:DFW32-E |
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EAFUS ID | Not Available |
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Dr. Duke ID | METHYL-ALLYL-SULFIDE|ALLYLMETHYLSULFIDE |
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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 | rw1038781 |
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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 | |
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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.
| 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 | show |
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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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