| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:24:35 UTC |
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| Updated at | 2021-01-04 20:37:44 UTC |
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| CannabisDB ID | CDB005478 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 4-Acetylpyridine |
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| Description | 4-Acetylpyridine or gamma-Acetylpyridine 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. 4-Acetylpyridine is also a member of the class of compounds known as pyridines and derivatives. 4-Acetylpyridine exists as a brown to yellow liquid that is not very soluble in water. It is a mildly basic compound (based on its pKa) used in the preparation of nitrogen containing bicyclic heterocycles and other organic compounds. It is also present in mainstream cigarette smoke. 4-Acetylpyridine has a burnt coffee taste and contributes to the flavor of wheat bread. It is found naturally in bread. 4-Acetylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C7H7NO |
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| Average Molecular Weight | 121.14 |
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| Monoisotopic Molecular Weight | 121.0528 |
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| IUPAC Name | 1-(pyridin-4-yl)ethan-1-one |
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| Traditional Name | 4-acetylpyridine |
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| CAS Registry Number | 1122-54-9 |
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| SMILES | CC(=O)C1=CC=NC=C1 |
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| InChI Identifier | InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3 |
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| InChI Key | WMQUKDQWMMOHSA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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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 | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 13644 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | 2-Acetylpyridine |
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| METLIN ID | Not Available |
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| PubChem Compound | 14282 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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