| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:45:46 UTC |
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| Updated at | 2021-01-04 18:49:09 UTC |
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| CannabisDB ID | CDB005688 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 5'-Ethyl-2'-hydroxyacetophenone |
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| Description | 5'-Ethyl-2'-hydroxyacetophenone or 1-(5-ethyl-2-hydroxyphenyl)ethanone is an ethylated derivative of 2'-hydroxyacetophenone. It belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 5'-Ethyl-2'-hydroxyacetophenone exists as a pale, yellow liquid and is one of several structural isomers of ethylhydroxyacetophenone wherein the ethyl and hydroxyl groups are substituted at different positions of the benzene ring. Ethylhydroxyacetophenones are found in cannabis smoke. 5'-Ethyl-2'-hydroxyacetophenone 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 | C10H12O2 |
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| Average Molecular Weight | 164.2 |
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| Monoisotopic Molecular Weight | 164.0837 |
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| IUPAC Name | 1-(5-ethyl-2-hydroxyphenyl)ethan-1-one |
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| Traditional Name | 1-(5-ethyl-2-hydroxyphenyl)ethanone |
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| CAS Registry Number | 24539-92-2 |
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| SMILES | CCC1=CC(C(C)=O)=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C10H12O2/c1-3-8-4-5-10(12)9(6-8)7(2)11/h4-6,12H,3H2,1-2H3 |
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| InChI Key | GSTOHKXQBZZTPF-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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 5'-Ethyl-2'-hydroxyacetophenone, 1 TMS, 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 | 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 | 2039606 |
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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 | 2758850 |
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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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