Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:12 UTC |
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Update date | 2019-11-26 03:12:41 UTC |
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Primary ID | FDB016056 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Acetyl-6-methylpyridine |
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Description | 2-Acetyl-6-methylpyridine 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-Acetyl-6-methylpyridine has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-acetyl-6-methylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-6-methylpyridine. |
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CAS Number | 6940-57-4 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(6-Methyl-2-pyridinyl)ethanone | HMDB | 1-(6-Methyl-2-pyridinyl)ethanone, 9ci | HMDB | 6-Acetyl-2-picoline | HMDB | Ketone, methyl 6-methyl-2-pyridyl | HMDB | Methyl 6-methyl-2-pyridyl ketone, 8ci | HMDB | 1-(6-Methyl-2-pyridinyl)ethanone, 9CI | db_source | Methyl 6-methyl-2-pyridyl ketone, 8CI | db_source |
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Predicted Properties | |
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Chemical Formula | C8H9NO |
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IUPAC name | 1-(6-methylpyridin-2-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3 |
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InChI Key | FPQMUQPPAYCAME-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=CC=CC(C)=N1 |
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Average Molecular Weight | 135.1632 |
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Monoisotopic Molecular Weight | 135.068413915 |
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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
- Methylpyridine
- 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 | 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 71.09%; H 6.71%; N 10.36%; O 11.84% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp1 46° | 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 | 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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Predicted GC-MS | 2-Acetyl-6-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-9dfb6fb1eb4edd705e53 | Spectrum | Predicted GC-MS | 2-Acetyl-6-methylpyridine, 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 | splash10-000i-0900000000-c358a07ca663d1be5e3a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-3900000000-3ff2bebeeb3911c13769 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9700000000-2771b62df2c9352938e6 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-e622e0375aa3e495aaf8 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-4900000000-da02b2353dfae761c2bf | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-b38407ed3ec501f2c962 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000x-9500000000-f789f4c51f754b505878 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-999e95adb1c9660bd859 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-b831ab0ef34f44936fe7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9200000000-44127c930fa6364f4302 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-42dde5f5b7b6d78f2b40 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016u-9000000000-7adf3874c152953b4194 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 122472 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 138872 |
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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 | HMDB37072 |
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CRC / DFC (Dictionary of Food Compounds) ID | KMM77-T:KMM77-T |
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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 | 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 | |
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