Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:44 UTC |
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Update date | 2019-11-26 02:58:44 UTC |
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Primary ID | FDB003265 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl methyl sulfide |
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Description | Ethyl methyl sulfide belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Ethyl methyl sulfide is a cabbage, citrus, and coffee tasting compound. Ethyl methyl sulfide has been detected, but not quantified in, several different foods, such as cauliflowers (Brassica oleracea var. botrytis), coffee and coffee products, red onion, onion-family vegetables, and fishes. This could make ethyl methyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl sulfide. |
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CAS Number | 624-89-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl methyl sulphide | Generator | Ethylmethyl sulfide | MeSH | (methylthio)Ethane, 9ci | HMDB | 1-(Methylsulfanyl)ethane | HMDB | 2-Thiabutane | HMDB | FEMA 3860 | HMDB | Methyl ethyl sulfide | HMDB | Methyl ethyl sulphide | HMDB | Methyl thioether | HMDB | Sulfide, ethyl methyl | HMDB | (Methylsulphanyl)ethane | Generator | (Methylthio)ethane, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C3H8S |
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IUPAC name | (methylsulfanyl)ethane |
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InChI Identifier | InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 |
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InChI Key | WXEHBUMAEPOYKP-UHFFFAOYSA-N |
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Isomeric SMILES | CCSC |
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Average Molecular Weight | 76.161 |
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Monoisotopic Molecular Weight | 76.034670946 |
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Classification |
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Description | Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thioethers |
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Sub Class | Dialkylthioethers |
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Direct Parent | Dialkylthioethers |
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Alternative Parents | |
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Substituents | - Dialkylthioether
- Sulfenyl compound
- 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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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 47.31%; H 10.59%; S 42.10% | DFC |
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Melting Point | Fp -104.8° | DFC |
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Boiling Point | Bp 66.9° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 1.54 | HANSCH,C ET AL. (1995) |
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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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GC-MS | Ethyl methyl sulfide, non-derivatized, GC-MS Spectrum | splash10-01r2-9000000000-a9039cc3178f977b148a | Spectrum | GC-MS | Ethyl methyl sulfide, non-derivatized, GC-MS Spectrum | splash10-01r2-9000000000-a9039cc3178f977b148a | Spectrum | Predicted GC-MS | Ethyl methyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004j-9000000000-0615e55c44d96b70181c | Spectrum | Predicted GC-MS | Ethyl methyl sulfide, 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 | splash10-004i-9000000000-19dfdf79e62c02429fd6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9000000000-514c9f02f943f423efb6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fr-9000000000-b4e2333777b7c5544f07 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-3b3d9d299eee9c3ae3ca | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-4ccd3eeddc516709e03c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-d12a49bfe91b8c1f74ab | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000000000-185e0b6e84124d11cd61 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9000000000-7e0c0350f6653a96460d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-9000000000-33b4c5a317f30ad7f5e9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9000000000-e7c25eb55afb7cceba91 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 11729 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12230 |
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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 | HMDB31238 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVD83-A:CVD83-A |
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EAFUS ID | 2321 |
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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 | 624-89-5 |
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GoodScent ID | rw1043811 |
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SuperScent ID | 12230 |
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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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sulfur |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| garlic |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vegetable |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| herbaceous |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fatty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| spicy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| floral |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| citrus |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| woody |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| meaty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| green |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| wine_like |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| earthy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fruity |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sulfurous |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| nutty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fishy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sulfury |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tomato |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coffee |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pyridine |
- 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.
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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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