Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:22 UTC |
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Update date | 2019-11-26 03:17:29 UTC |
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Primary ID | FDB019450 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Methyl-2-furanmethanethiol |
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Description | 5-Methyl-2-furanmethanethiol 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. 5-Methyl-2-furanmethanethiol is a coffee, roasted, and sulfurous tasting compound. 5-Methyl-2-furanmethanethiol has been detected, but not quantified in, several different foods, such as mushrooms, cereals and cereal products, oyster mushrooms (Pleurotus ostreatus), common mushrooms (Agaricus bisporus), and arabica coffees (Coffea arabica). This could make 5-methyl-2-furanmethanethiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyl-2-furanmethanethiol. |
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CAS Number | 59303-05-8 |
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Structure | |
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Synonyms | Synonym | Source |
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(5-Methyl-2-furyl)methanethiol | HMDB | 2-(Mercaptomethyl)-5-methylfuran | HMDB | 2-Methyl-5-thiomethylfuran | HMDB | 5-Methyl-2-furfurylmercaptan | HMDB | 5-Methyl-2-furfurylthiol | HMDB | 5-Methylfurfuryl mercaptan | HMDB | 2-furanmethanethiol, 5-methyl- | biospider | 5-methylfurfuryl mercaptan | biospider |
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Predicted Properties | |
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Chemical Formula | C6H8OS |
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IUPAC name | (5-methylfuran-2-yl)methanethiol |
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InChI Identifier | InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3 |
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InChI Key | MGLMZOFGBDYNMH-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC=C(CS)O1 |
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Average Molecular Weight | 128.192 |
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Monoisotopic Molecular Weight | 128.029585568 |
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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
- Oxacycle
- Alkylthiol
- 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 56.22%; H 6.29%; O 12.48%; S 25.01% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp3 70° | 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 | n20D 1.5258 | 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 | 5-Methyl-2-furanmethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002b-9200000000-da48b4d1b8f306bd513d | Spectrum | Predicted GC-MS | 5-Methyl-2-furanmethanethiol, 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-0900000000-9aecf5a00fb4df712592 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9800000000-e8d8a776b46a3b1c9785 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uea-9100000000-c5e3d37dcaed7587b226 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-5900000000-73aa60f630af85359fa2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9700000000-3457732c2321bd55879d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uyl-9000000000-25e5abc6fc3a4c9b2d35 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-9500000000-cc289fc3df24c09f86b2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-2ee4c784bb98aa844917 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ug1-9000000000-b06d56cff1c7ae475d3b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-5900000000-fd181ac35fba8c50d0f0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9100000000-5f64e89ea5e235963f28 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-9000000000-7fbf8de4b94ab6ca35e9 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 455235 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 521873 |
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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 | HMDB39800 |
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CRC / DFC (Dictionary of Food Compounds) ID | LZB56-H:LZB56-H |
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EAFUS ID | Not Available |
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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 | 59303-05-8 |
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GoodScent ID | rw1552211 |
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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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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
| roast |
- 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 |
- 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.
| coffee |
- 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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