Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:59 UTC |
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Update date | 2019-11-26 03:09:19 UTC |
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Primary ID | FDB013943 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Acetylpyridine |
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Description | 2-Acetylpyridine, also known as fema 3251, 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-Acetylpyridine is a moderately basic compound (based on its pKa). 2-Acetylpyridine is a chip, corn, and fatty tasting compound. 2-Acetylpyridine is found, on average, in the highest concentration within kohlrabis. 2-Acetylpyridine has also been detected, but not quantified in, several different foods, such as tea, nuts, cocoa and cocoa products, alcoholic beverages, and tortilla chips. This could make 2-acetylpyridine a potential biomarker for the consumption of these foods. |
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CAS Number | 1122-62-9 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(2-Pyridinyl)-ethanone | HMDB | 1-(2-Pyridinyl)ethanone | HMDB | 1-(2-Pyridinyl)ethanone, 9ci | HMDB | 1-Pyridin-2-ylethanone | HMDB | 2-Acetopyridine | HMDB | 2-AcetyIpyridine | HMDB | 2-Pyridyl methyl ketone | HMDB | Acetyl pyridine | HMDB | Acetylpyridine | HMDB | FEMA 3251 | HMDB | Ketone, methyl 2-pyridyl | HMDB | Methyl 2-pyridyl ketone | HMDB | 2-Acetylpyridine | MeSH | 1-(2-Pyridinyl)ethanone, 9CI | db_source | 1-pyridin-2-ylethanone | biospider | Ethanone, 1-(2-pyridinyl)- | biospider |
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Predicted Properties | |
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Chemical Formula | C7H7NO |
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IUPAC name | 1-(pyridin-2-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3 |
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InChI Key | AJKVQEKCUACUMD-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=CC=CC=N1 |
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Average Molecular Weight | 121.1366 |
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Monoisotopic Molecular Weight | 121.052763851 |
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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
- Pyridine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen 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 | Industrial application: 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 69.41%; H 5.82%; N 11.56%; O 13.21% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 192° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 0.85 | HANSCH,C ET AL. (1995) |
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Experimental pKa | pKa 2.64 (25°) | DFC |
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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 1.5203 | 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-Acetylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9300000000-0d834bba3f9c6e058e2c | 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 | splash10-00di-0900000000-41833fa2e94bef5660af | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-1900000000-5e7ef5988e05935dcc4d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9800000000-161b4b58db44e21d0ccc | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-c10cd8e41704ea241468 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-3900000000-d70289536423415bdedf | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-9200000000-280b4b5f0c9c9a1f8d15 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13648 |
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ChEMBL ID | CHEMBL11945 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14286 |
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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 | HMDB35281 |
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CRC / DFC (Dictionary of Food Compounds) ID | JKX15-D:JKX15-D |
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EAFUS ID | 50 |
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Dr. Duke ID | 2-ACETYL-PYRIDINE |
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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 | 1122-62-9 |
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GoodScent ID | rw1012221 |
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SuperScent ID | 14286 |
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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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popcorn |
- 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
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| oily |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| heavy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| corn |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| chip |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fatty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tobacco |
- 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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