| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:28 UTC |
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| Update date | 2019-11-26 03:04:35 UTC |
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| Primary ID | FDB011119 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Methylthiophene |
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| Description | 3-Methylthiophene 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. 3-Methylthiophene has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, guavas (Psidium guajava), and robusta coffees (Coffea canephora). This could make 3-methylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methylthiophene. |
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| CAS Number | 616-44-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Methyl-thiophene | HMDB | | 3-Thiotolene | HMDB | | b-Thiotolene | HMDB | | beta-Methylthiophene | HMDB | | Methyl-3-thiophene | HMDB | | P3MT | HMDB, MeSH | | Poly(3-methylthiophene) | HMDB, MeSH | | Thiophene, 3-methyl-, homopolymer | HMDB | | Beta-methylthiophene | biospider | | Thiophene, 3-methyl- | biospider |
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| Predicted Properties | |
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| Chemical Formula | C5H6S |
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| IUPAC name | 3-methylthiophene |
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| InChI Identifier | InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 |
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| InChI Key | QENGPZGAWFQWCZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CSC=C1 |
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| Average Molecular Weight | 98.166 |
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| Monoisotopic Molecular Weight | 98.019020882 |
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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
- Thiophene
- Hydrocarbon derivative
- 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 |
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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 61.18%; H 6.16%; S 32.66% | DFC |
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| Melting Point | Mp -69° | DFC |
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| Boiling Point | Bp 115° | DFC |
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| Experimental Water Solubility | 0.4 mg/mL at 25 oC | CHEMICALS INSPECTION AND TESTING INSTITU (1992) |
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| Experimental logP | 2.34 | HANSCH,C ET AL. (1995) |
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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 | d20 1.03 | DFC |
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| Refractive Index | n20D 1.5204 | 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 | 3-Methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9000000000-5e550cb8f39a476ef95d | Spectrum | | Predicted GC-MS | 3-Methylthiophene, 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 | splash10-0002-9000000000-7ad9d5fe18954f083590 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-f5921ba9485011d8c32c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udj-9000000000-8539d10d3591334b1b36 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-f4b710c29ddd5d4e425a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-647b6b07246e3008c6c4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-d4e47d4ea28da443d39b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-3cd398d06bc9c83555ad | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xs-9000000000-acf640513beb3e9664e5 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-b64cd6b3398f51a11cc6 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-9679e65ae990f5ab7785 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-9000000000-488357da3c5eb31795e0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-14e0c2238c95a109302c | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 21111820 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 12024 |
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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 | HMDB33119 |
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| CRC / DFC (Dictionary of Food Compounds) ID | FZJ40-Y:FZJ40-Y |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 3-METHYL-THIOPHENE |
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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 | Not Available |
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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 | Not Available |
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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 | — 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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