Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:53 UTC |
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Update date | 2020-09-17 15:35:31 UTC |
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Primary ID | FDB011886 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methanethiol |
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Description | Methyl mercaptan also known as Methanethiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. The chemical formula for methanethiol is CH3SH. Methyl Mercaptan is a very weakly acidic compound (based on its pKa). Methanethiol is a colorless gas that smells like rotten cabbage. It is a natural substance found in the blood, brain, and other tissues of humans and other animals. It is also one of the main chemicals responsible for bad breath and flatulence in humans. At very high concentrations methanethiol is highly toxic and affects the central nervous system. Methanethiol is a by-product produced by the metabolism of asparagus in 40-50% of people. The ability to detect the presence of methanethiol is also a genetic trait. Methyl mercaptan is responsible for a noticeable change in the odor of urine, as soon as a few hours after eating asparagus. Its acidity makes it reactive with dissolved metals in aqueous solutions. The environmental chemistry of these interactions in seawater or freshwater environments such as lakes has yet to be fully investigated. It has been isolated from higher plants, such as radish (Raphanus sativus). It is also present in orange juice, pineapple, strawberries, asparagus, wheat bread, gruyere cheese, hop oil, coffee, roasted filberts, cooked rice and other foods. |
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CAS Number | 74-93-1 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | CH4S |
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IUPAC name | methanethiol |
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InChI Identifier | InChI=1S/CH4S/c1-2/h2H,1H3 |
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InChI Key | LSDPWZHWYPCBBB-UHFFFAOYSA-N |
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Isomeric SMILES | CS |
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Average Molecular Weight | 48.107 |
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Monoisotopic Molecular Weight | 48.003370818 |
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Classification |
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Description | Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiols |
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Sub Class | Alkylthiols |
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Direct Parent | Alkylthiols |
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Alternative Parents | |
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Substituents | - Alkylthiol
- 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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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Gas | |
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Physical Description | Not Available | |
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Mass Composition | C 24.97%; H 8.38%; S 66.65% | DFC |
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Melting Point | Mp -123° | DFC |
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Boiling Point | Bp 5.95° | DFC |
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Experimental Water Solubility | 15.4 mg/mL at 25 oC | HINE,J & MOOKERJEE,PK (1975) |
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Experimental logP | Not Available | |
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Experimental pKa | pKa 10.33 (25°) | DFC |
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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 | d204 0.87 | DFC |
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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) | splash10-0002-9000000000-53d9f1ccbdb100d7320d | 2015-03-01 | View Spectrum | Predicted GC-MS | Methanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9000000000-8d72d46dca582778b7e5 | Spectrum | Predicted GC-MS | Methanethiol, 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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MS/MS | LC-MS/MS Spectrum - QqQ 7V, positive | splash10-0002-9000000000-d9ea435a547323998051 | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-d6688241d1bd9d04eb37 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-d6688241d1bd9d04eb37 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-d6688241d1bd9d04eb37 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-56912dcbda83e96bbb38 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-56912dcbda83e96bbb38 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-56912dcbda83e96bbb38 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 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 | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-ff79e6fa0d49e599887c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-ff79e6fa0d49e599887c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-ff79e6fa0d49e599887c | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, benzene, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 855 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00409 |
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Pubchem Compound ID | 878 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16007 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03227 |
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CRC / DFC (Dictionary of Food Compounds) ID | HBN72-N:HBN72-N |
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EAFUS ID | 2385 |
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Dr. Duke ID | METHYL-MERCAPTAN|METHANETHIOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001258 |
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HET ID | MEE |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 74-93-1 |
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GoodScent ID | rw1008781 |
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SuperScent ID | Not Available |
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Wikipedia ID | Methanethiol |
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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
| gasoline |
- 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.
| decomposing 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 | 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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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