Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:29 UTC |
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Update date | 2019-11-26 03:04:36 UTC |
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Primary ID | FDB011134 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Acetylthiophene |
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Description | 2-Acetylthiophene belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylthiophene is a sulfury tasting compound. 2-Acetylthiophene is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). 2-Acetylthiophene has also been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 2-acetylthiophene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Acetylthiophene. |
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CAS Number | 88-15-3 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(2-Thienyl)-ethanone | HMDB | 1-(2-Thienyl)ethanone | HMDB | 1-(2-Thienyl)ethanone, 9ci | HMDB | 1-Thiophen-2-yl-ethanone | HMDB | 2-Acethylthiophene | HMDB | 2-Acetothienone | HMDB | 2-Acetothiophene | HMDB | 2-Acetylthiophen | HMDB | 2-Thienyl methyl ketone | HMDB | alpha-Acetylthiophene | HMDB | Ketone, methyl 2-thienyl | HMDB | Methyl 2-thienyl ketone | HMDB | Methyl-2-thienyl ketone | HMDB | THIOPHENE,2-acetyl | HMDB | 2-Acetylthiophene | MeSH | 1-(2-Thienyl)ethanone, 9CI | db_source | 1-thiophen-2-yl-ethanone | biospider | 2-acethylthiophene | biospider | Alpha-acetylthiophene | biospider | Ethanone, 1-(2-thienyl)- | biospider | THIOPHENE,2-ACETYL | biospider |
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Predicted Properties | |
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Chemical Formula | C6H6OS |
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IUPAC name | 1-(thiophen-2-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 |
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InChI Key | WYJOVVXUZNRJQY-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=CC=CS1 |
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Average Molecular Weight | 126.176 |
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Monoisotopic Molecular Weight | 126.013935504 |
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Classification |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Heteroaromatic compound
- Thiophene
- Organoheterocyclic compound
- Organic oxide
- 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 - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 57.11%; H 4.79%; O 12.68%; S 25.41% | DFC |
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Melting Point | Mp 9° | DFC |
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Boiling Point | Bp13 94.5-96.5° | DFC |
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Experimental Water Solubility | 14 mg/mL at 30 oC | BEILSTEIN |
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Experimental logP | 1.25 | 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 | d24 1.17 | DFC |
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Refractive Index | Not Available | |
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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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GC-MS | 2-Acetylthiophene, non-derivatized, GC-MS Spectrum | splash10-03fr-3900000000-f96bcae1b452aa83d4c8 | Spectrum | GC-MS | 2-Acetylthiophene, non-derivatized, GC-MS Spectrum | splash10-03di-7900000000-857b33ff69870de2f340 | Spectrum | GC-MS | 2-Acetylthiophene, non-derivatized, GC-MS Spectrum | splash10-03fr-3900000000-f96bcae1b452aa83d4c8 | Spectrum | GC-MS | 2-Acetylthiophene, non-derivatized, GC-MS Spectrum | splash10-03di-7900000000-857b33ff69870de2f340 | Spectrum | Predicted GC-MS | 2-Acetylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06vu-9400000000-51103572f0e23662b98b | Spectrum | Predicted GC-MS | 2-Acetylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Acetylthiophene, 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 | splash10-056r-0900000000-2f4fa00685ac1768a357 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-e07fd7b790d62f487ffd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-4900000000-c401ba1f2ff8b40736a0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-a22e2fdb212f2aae61db | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-5900000000-66a4340e769e9d088d0f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-c7e99f903fd6cdfa6f18 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9100000000-7543ad714c7071e1a725 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-7d99ce9954aa98dbedf6 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-aa4ca3b62a339ccc651a | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004l-6900000000-d9c3fc40dd5da9ccf9eb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-00c18beba67e86df50e2 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-9a655bce1c1c041d1dd7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 6654 |
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ChEMBL ID | CHEMBL401911 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6920 |
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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 | HMDB33133 |
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CRC / DFC (Dictionary of Food Compounds) ID | FZS31-P:FZS31-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | 2-ACETYLTHIOPHEN |
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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 | 88-15-3 |
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GoodScent ID | rw1038531 |
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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
| 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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