| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:44:33 UTC |
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| Updated at | 2021-01-04 18:49:08 UTC |
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| CannabisDB ID | CDB005676 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Ethyl-4-methylpyrrole |
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| Description | 3-Ethyl-4-methylpyrrole is an alkylated derivative of pyrrole in which the ethyl and methyl substituents positioning at C-3 and C-4 respectively. It belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Pyrrole is a five-member aromatic heterocycle consisting of four carbon atoms and one nitrogen atom. 3-Ethyl-4-methylpyrrole is one of several structural isomers of ethylmethylpyrrole wherein the ethyl and methyl groups are substituted at different positions of the pyrrole ring. 3-Ethyl-4-methylpyrrole has been found in roast beef. Ethylmethylpyrroles are found in cannabis smoke. 3-Ethyl-4-methylpyrrole is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C7H11N |
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| Average Molecular Weight | 109.17 |
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| Monoisotopic Molecular Weight | 109.0891 |
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| IUPAC Name | 3-ethyl-4-methyl-1H-pyrrole |
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| Traditional Name | 3-ethyl-4-methyl-1H-pyrrole |
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| CAS Registry Number | Not Available |
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| SMILES | CCC1=CNC=C1C |
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| InChI Identifier | InChI=1S/C7H11N/c1-3-7-5-8-4-6(7)2/h4-5,8H,3H2,1-2H3 |
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| InChI Key | LJHJBIWBAPQTFM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrroles |
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| Sub Class | Substituted pyrroles |
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| Direct Parent | Substituted pyrroles |
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| Alternative Parents | |
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| Substituents | - Substituted pyrrole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- 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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| Not Available |
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| 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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