Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:59 UTC |
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Update date | 2019-11-26 03:18:51 UTC |
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Primary ID | FDB020373 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzyl methyl disulfide |
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Description | Benzyl methyl disulfide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl methyl disulfide is a cabbage, green, and metallic tasting compound. Benzyl methyl disulfide has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and nuts. This could make benzyl methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl methyl disulfide. |
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CAS Number | 699-10-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Benzyl methyl disulphide | Generator | Benzyldithiomethane | HMDB | Disulfide, benzyl methyl | HMDB | Disulfide, methyl phenylmethyl | HMDB | FEMA 3504 | HMDB | Methyl benzyl disulfide | HMDB | Methyl phenylmethyl disulfide | HMDB | Methyl phenylmethyl disulfide, 9ci | HMDB | Nonsymmetrical disulfide analog | HMDB | [(Methyldisulfanyl)methyl]benzene | HMDB | [(Methyldisulphanyl)methyl]benzene | Generator | [(methyldisulfanyl)methyl]benzene | biospider | Methyl phenylmethyl disulfide, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C8H10S2 |
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IUPAC name | [(methyldisulfanyl)methyl]benzene |
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InChI Identifier | InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
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InChI Key | NWYGPVZOBBHKLI-UHFFFAOYSA-N |
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Isomeric SMILES | CSSCC1=CC=CC=C1 |
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Average Molecular Weight | 170.295 |
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Monoisotopic Molecular Weight | 170.0223917 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Dialkyldisulfide
- Organic disulfide
- Sulfenyl compound
- Hydrocarbon derivative
- Organosulfur compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: 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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 56.42%; H 5.92%; S 37.66% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.2 66° | 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 | Not Available | |
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Refractive Index | n24D 1.5996 | 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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Predicted GC-MS | Benzyl methyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-c1cb11117a79d640d45a | Spectrum | Predicted GC-MS | Benzyl methyl 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-3900000000-c44cabb1ee0883d23c0f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-7900000000-6d14c91312878f161afd | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-12d2672101f44fa56af4 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-6900000000-707ae5307f60ce98e1ff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dm-9600000000-f1fd6845062cc25fb800 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9700000000-a5156683fbba1a04486f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-47d2029de8830d06652e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9500000000-4e1174a62dfe08cd0387 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-017e4830edf72dfd1d5c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xs-4900000000-f1cfc925ab5940b2f2c8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-74bb5066a347a9572547 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9200000000-09e9bb32e1c8379b9786 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 12254 |
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ChEMBL ID | CHEMBL95973 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12779 |
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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 | HMDB40590 |
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CRC / DFC (Dictionary of Food Compounds) ID | MRH39-P:MRH39-P |
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EAFUS ID | 2261 |
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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 | Not Available |
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GoodScent ID | rw1036551 |
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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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sulfurous |
- 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.
| vegetable |
- 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.
| metallic |
- 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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