| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:24:53 UTC |
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| Updated at | 2021-01-04 20:37:44 UTC |
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| CannabisDB ID | CDB005481 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-acetyl-2-ethyl-pyridine |
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| Description | 3-Acetyl-2-ethyl-pyridine belongs to the class of organic compound known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Acetyl-2-ethyl-pyridine is also a member of the class of compounds known as pyridines and derivatives. 3-Acetyl-2-ethyl-pyridine is one of several acetyl-ethylpyridine isomers with the ethyl and acetyl groups located at different positions around the pyridine ring relative to the pyridyl nitrogen group. 3-acetyl-2-ethyl-pyridine is insoluble (in water) and a moderately basic compound (based on its pKa). 3-Acetyl-2-ethyl-pyridine 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 | C9H11NO |
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| Average Molecular Weight | 149.19 |
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| Monoisotopic Molecular Weight | 149.0841 |
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| IUPAC Name | 1-(2-ethylpyridin-3-yl)ethan-1-one |
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| Traditional Name | 1-(2-ethylpyridin-3-yl)ethanone |
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| CAS Registry Number | Not Available |
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| SMILES | CCC1=C(C=CC=N1)C(C)=O |
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| InChI Identifier | InChI=1S/C9H11NO/c1-3-9-8(7(2)11)5-4-6-10-9/h4-6H,3H2,1-2H3 |
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| InChI Key | WLMSNMGGIQCGKW-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 | 29778513 |
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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 | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 70037060 |
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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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