Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:23 UTC |
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Update date | 2019-11-26 03:04:24 UTC |
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Primary ID | FDB010966 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2,5-Dimethylthiophene |
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Description | 2,5-Dimethylthiophene belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. 2,5-Dimethylthiophene is a nutty and sulfury tasting compound. 2,5-Dimethylthiophene has been detected, but not quantified in, garden onions (Allium cepa) and soft-necked garlics (Allium sativum L. var. sativum). This could make 2,5-dimethylthiophene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,5-Dimethylthiophene. |
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CAS Number | 638-02-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C6H8S |
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IUPAC name | 2,5-dimethylthiophene |
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InChI Identifier | InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 |
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InChI Key | GWQOOADXMVQEFT-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC=C(C)S1 |
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Average Molecular Weight | 112.193 |
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Monoisotopic Molecular Weight | 112.034670946 |
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Classification |
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Description | Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiophenes |
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Sub Class | 2,5-disubstituted thiophenes |
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Direct Parent | 2,5-disubstituted thiophenes |
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Alternative Parents | |
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Substituents | - 2,5-disubstituted thiophene
- Heteroaromatic compound
- 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: Biological location: Source: |
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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 64.23%; H 7.19%; S 28.58% | DFC |
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Melting Point | Fp -62.6° | DFC |
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Boiling Point | Bp 136.8° | 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 | d20 0.99 | DFC |
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Refractive Index | n20D 1.5129 | 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 | 2,5-Dimethylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-4900000000-dac1bb03c3403982ef47 | Spectrum | Predicted GC-MS | 2,5-Dimethylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2,5-Dimethylthiophene, 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 | splash10-03di-0900000000-2ba7f8de0edaf5372882 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3900000000-a07b86fe89b4394040c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udj-9000000000-3b5ed0ab0c762f71aa78 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3900000000-4e1b538bae01f61ebb37 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-3900000000-955a67de6471ac8eb479 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ced-9000000000-19b27e88ddc7f51e6b03 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-0b420ab7e14ab10017dc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2900000000-63a235e47d6575c7d101 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200000000-5367978c393f5538f7e5 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0imr-9300000000-2f4a100bb306dc6fb5bb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6900000000-e47090a56416111669c5 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w2a-9000000000-61958bd05f04427c330e | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 11998 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12514 |
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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 | HMDB32979 |
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CRC / DFC (Dictionary of Food Compounds) ID | FWX60-B:FWX60-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | 2,5-DIMETHYLTHIOPHENE |
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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 | rw1043071 |
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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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nutty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sulfury |
- 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 | — 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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