Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:08 UTC |
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Update date | 2019-11-26 03:06:39 UTC |
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Primary ID | FDB012372 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl isothiocyanate |
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Description | Methyl isothiocyanate, also known as methyl mustard, belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Methyl isothiocyanate is a horseradish, mustard, and pungent tasting compound. Methyl isothiocyanate has been detected, but not quantified in, cabbages (Brassica oleracea var. capitata) and horseradishes (Armoracia rusticana). This could make methyl isothiocyanate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl isothiocyanate. |
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CAS Number | 556-61-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Methyl mustard | ChEBI | Methyl mustard oil | ChEBI | Methyl isothiocyanic acid | Generator | Methylisothiocyanate | MeSH | (methylimino)(thioxo)Methane | HMDB | (methylimino)thioxo-Methane | HMDB | Biomet 33 | HMDB | isothiocyanato-Methane | HMDB | Isothiocyanatomethane | HMDB | Isothiocyanatomethane, 9ci | HMDB | Isothiocyanic acid, methyl ester | HMDB | Mencs | HMDB | Methane isothiocyanate | HMDB | Methyl thioisocyanate | HMDB | methylimino-Sulfanylidenemethane | HMDB | MIC | HMDB | MIT | HMDB | MITC | HMDB | Morton ep-161E | HMDB | MTC | HMDB | Trapex | HMDB | Trapex-40 | HMDB | Trapexide | HMDB | Tropex | HMDB | Vorlex | HMDB | Vortex | HMDB | (methylimino)(thioxo)methane | biospider | (Methylimino)thioxo-methane | HMDB | Isothiocyanato-methane | HMDB | Isothiocyanatomethane, 9CI | db_source | Methane, (methylimino)thioxo- | biospider | Methane, isothiocyanato- | biospider | Methyl isothiocyanate | biospider | Methylimino-sulfanylidenemethane | biospider | Morton EP-161E | biospider |
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Predicted Properties | |
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Chemical Formula | C2H3NS |
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IUPAC name | isothiocyanatomethane |
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InChI Identifier | InChI=1S/C2H3NS/c1-3-2-4/h1H3 |
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InChI Key | LGDSHSYDSCRFAB-UHFFFAOYSA-N |
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Isomeric SMILES | CN=C=S |
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Average Molecular Weight | 73.117 |
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Monoisotopic Molecular Weight | 72.998619791 |
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Classification |
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Description | Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Isothiocyanates |
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Sub Class | Not Available |
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Direct Parent | Isothiocyanates |
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Alternative Parents | |
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Substituents | - Isothiocyanate
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- 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 | Industrial application: Environmental role: 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 32.85%; H 4.14%; N 19.16%; S 43.85% | DFC |
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Melting Point | Mp 36° | DFC |
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Boiling Point | Bp 119° | DFC |
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Experimental Water Solubility | 7.6 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 0.94 | POMONA (1987) |
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Experimental pKa | 12.3 | |
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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) | splash10-00di-9000000000-ac93c1d6593ab3603d13 | 2014-09-20 | View Spectrum | GC-MS | Methyl isothiocyanate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-b429ebb7bc29e9080486 | Spectrum | GC-MS | Methyl isothiocyanate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-b429ebb7bc29e9080486 | Spectrum | Predicted GC-MS | Methyl isothiocyanate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9000000000-2527f314295b7bfab79f | Spectrum | Predicted GC-MS | Methyl isothiocyanate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Methyl isothiocyanate, 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-9000000000-41251e04c7de47748864 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-dd8d28c4ea09d9a33216 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-3618f39f822ca6449601 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-29d8e0d1e68982da1e8f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-9e71c2e3c8188c76c9f9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-5cec5e480b6d50aaaa27 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-df2fb47319062974eb55 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-df2fb47319062974eb55 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-31fd3202304caf529d2e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-b5edf8889f68e25b4f1b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-b5edf8889f68e25b4f1b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-b5edf8889f68e25b4f1b | 2021-09-23 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50.18 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 10694 |
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ChEMBL ID | CHEMBL396000 |
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KEGG Compound ID | C18587 |
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Pubchem Compound ID | 11167 |
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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 | HMDB34106 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGQ73-M:HGQ73-M |
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EAFUS ID | 2379 |
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Dr. Duke ID | METHYL-ISOTHIOCYANATE |
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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 | rw1260011 |
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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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pungent |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mustard |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| horseradish |
- 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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