| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 17:26:34 UTC |
|---|
| Updated at | 2021-01-06 19:07:02 UTC |
|---|
| CannabisDB ID | CDB006072 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 1,3-Diethylbenzene |
|---|
| Description | 1,3-Diethylbenzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,3-Diethylbenzene is possibly neutral.1,3-Diethylbenzene is a diethylated derivative of benzene. It consists of a benzene ring with two ethyl substituents attached to it in meta position. 1,3-Diethylbenzene also belongs to the group of compounds known as Diethylbenzenes with the formula C6H4(C2H5)2. There are three known Diethylbenzene including Ortho-, Meta- and Para-diethylbenzene. The meta and para have the greater commercial significance. All isomers are colorless liquids. Diethylbenzenes is produced by alkylation of benzene with ethylene groups. Using shape-selective zeolite catalysts, the para isomer can be produced in high selectivity. Diethylbenzene is used in a mixture with methyl and/or ethyl biphenyls as a low temperature heat transfer fluid.1,3-Diethylbenzene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C10H14 |
|---|
| Average Molecular Weight | 134.22 |
|---|
| Monoisotopic Molecular Weight | 134.1096 |
|---|
| IUPAC Name | 1,3-diethylbenzene |
|---|
| Traditional Name | M-diethylbenzene |
|---|
| CAS Registry Number | 141-93-5 |
|---|
| SMILES | CCC1=CC(CC)=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 |
|---|
| InChI Key | AFZZYIJIWUTJFO-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Benzene and substituted derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Monocyclic benzene moiety
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
| Spectra |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-cd0b1df1de20eaa8240e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1900000000-4295f18e238c83db5d9d | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v00-9400000000-d4c36c8abac4f624521d | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-a4e1b1ecd2609e219376 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-fb94d71a1bc450300f70 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lr-2900000000-ad212bf351575fa29bde | 2016-08-03 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| Pathways |
|---|
| Pathways | Not Available |
|---|
| Protein Targets |
|---|
| Enzymes | Not Available |
|---|
| Transporters | Not Available |
|---|
| Metal Bindings | Not Available |
|---|
| Receptors | Not Available |
|---|
| Transcriptional Factors | Not Available |
|---|
| Concentrations Data |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 8864 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
