| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:46:15 UTC |
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| Updated at | 2021-01-04 18:49:09 UTC |
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| CannabisDB ID | CDB005693 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Ethoxybenzaldehyde |
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| Description | 3-Ethoxybenzaldehyde or m-Ethoxybenzaldehyde is an ethoxy derivative of benzaldehyde in which the ethoxy group positioning at C-3 of the benzene ring. 3-Ethoxybenzaldehyde belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 3-Ethoxybenzaldehyde is one of three structural isomers of ethoxybenzaldehyde wherein the ethoxy group is substituted at three positions (the 2, 3 and 4 positions) of the benzene ring. Ethoxybenzaldehydes are found in marijuana (cannabis) smoke. 3-Ethoxybenzaldehyde 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 | C9H10O2 |
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| Average Molecular Weight | 150.18 |
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| Monoisotopic Molecular Weight | 150.0681 |
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| IUPAC Name | 3-ethoxybenzaldehyde |
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| Traditional Name | benzaldehyde, 3-ethoxy- |
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| CAS Registry Number | 22924-15-8 |
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| SMILES | CCOC1=CC=CC(C=O)=C1 |
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| InChI Identifier | InChI=1S/C9H10O2/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3 |
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| InChI Key | QZMGMXBYJZVAJN-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 | 21170537 |
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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 | 89908 |
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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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