| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-03-19 00:41:48 UTC |
|---|
| Updated at | 2020-11-18 16:35:14 UTC |
|---|
| CannabisDB ID | CDB000525 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 3-Ethyl-o-xylene |
|---|
| Description | 3-Ethyl-o-xylene belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying two methyl groups at positions 1 and 2. 3-Ethyl-o-xylene is an aromatic hydrocarbon with the formula C10H14. 3-Ethyl-o-xylene is an ethylated derivative of o-xylene in which a hydrogen atom has been substituted by the ethyl group at the position C-3 of the benzene ring. O-xylene is a colorless slightly oily flammable liquid. O-xylene is largely used in the production of phthalic anhydride, which is a precursor to many materials, drugs, and other chemicals. 3-Ethyl-o-xylene has been detected as a volatile component of cannabis samples obtained in police seizures (PMID: 26657499 ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C10H14 |
|---|
| Average Molecular Weight | 134.22 |
|---|
| Monoisotopic Molecular Weight | 134.1096 |
|---|
| IUPAC Name | 1-ethyl-2,3-dimethylbenzene |
|---|
| Traditional Name | 1,2-dimethyl-3-ethylbenzene |
|---|
| CAS Registry Number | 933-98-2 |
|---|
| SMILES | CCC1=CC=CC(C)=C1C |
|---|
| InChI Identifier | InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3 |
|---|
| InChI Key | QUBBAXISAHIDNM-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Xylenes |
|---|
| Direct Parent | o-Xylenes |
|---|
| Alternative Parents | |
|---|
| Substituents | - O-xylene
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Solid |
|---|
| 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 | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 3-Ethyl-o-xylene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| 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 | 13621 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | - Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]
|
|---|
