Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:40 UTC |
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Update date | 2019-11-26 03:18:02 UTC |
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Primary ID | FDB019911 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Methyl-3-(methyldithio)furan |
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Description | 2-Methyl-3-(methyldithio)furan, also known as methyl 2-methyl-3-furanyl disulfide or (2-methylfuryl-3)methyl disulfide, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Methyl-3-(methyldithio)furan is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-3-(methyldithio)furan is a beef, cooked meat, and meaty tasting compound. 2-Methyl-3-(methyldithio)furan has been detected, but not quantified in, a few different foods, such as alcoholic beverages, coffee and coffee products, and fats and oils. This could make 2-methyl-3-(methyldithio)furan a potential biomarker for the consumption of these foods. |
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CAS Number | 65505-17-1 |
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Structure | |
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Synonyms | Synonym | Source |
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(2-Methylfuryl-3)methyl disulfide | HMDB | 2-Methyl-3-(methyldithio)-furan | HMDB | 2-Methyl-[3-methyldithio]-furane | HMDB | Disulfide, 2-methyl-3-furyl methyl | HMDB | FEMA 3573 | HMDB | Furan, 2-methyl-3-(methyldithio) | HMDB | Methyl 2-methyl-3-furanyl disulfide | HMDB | Methyl 2-methyl-3-furyl disulfide | HMDB | 2-Methyl-3-(methyldisulphanyl)furan | Generator | Furan, 2-methyl-3-(methyldithio)- | biospider |
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Predicted Properties | |
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Chemical Formula | C6H8OS2 |
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IUPAC name | 2-methyl-3-(methyldisulfanyl)furan |
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InChI Identifier | InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3 |
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InChI Key | SRUTWBWLFKSTIS-UHFFFAOYSA-N |
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Isomeric SMILES | CSSC1=C(C)OC=C1 |
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Average Molecular Weight | 160.257 |
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Monoisotopic Molecular Weight | 160.001656258 |
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Classification |
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Description | belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Furan
- Organic disulfide
- Oxacycle
- Sulfenyl compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 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 44.97%; H 5.03%; O 9.98%; S 40.02% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp36 37° | 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 | d204 1.2 | DFC |
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Refractive Index | n20D 1.5718 | DFC |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-3900000000-6c7300ce6004779badb2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-05b0f1f417d0cc04d2b3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1900000000-fb60a5c7e57c20e17686 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07i5-9200000000-689b7bb2482878a141e8 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-02f1b422694b7cf2274e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06r6-9400000000-cfd39b68e76d566d0ca7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9200000000-365e319187f32b882abf | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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External Links |
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ChemSpider ID | 43352 |
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ChEMBL ID | CHEMBL3184459 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 47649 |
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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 | HMDB40199 |
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CRC / DFC (Dictionary of Food Compounds) ID | MFW28-C:MFW28-C |
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EAFUS ID | 2395 |
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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 | 65505-17-1 |
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GoodScent ID | rw1036881 |
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SuperScent ID | 47649 |
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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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cooked meat |
- 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
| thiamin |
- 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
| sulfurous |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| peanut |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| pepper |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| meaty |
- 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.
| onion |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| beef |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| meat |
- 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
| cookedmeat |
- 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
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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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