| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 16:17:48 UTC |
|---|
| Updated at | 2021-01-04 20:37:43 UTC |
|---|
| CannabisDB ID | CDB005410 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 2-Propylimidazole |
|---|
| Description | 2-Propylimidazole, a propylated derivative of imidazole, belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. 2-Propylimidazole is a strong basic compound. Imidazole is a white or colourless solid that is soluble in water. 2-Propylimidazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C6H10N2 |
|---|
| Average Molecular Weight | 110.16 |
|---|
| Monoisotopic Molecular Weight | 110.0844 |
|---|
| IUPAC Name | 2-propyl-1H-imidazole |
|---|
| Traditional Name | 2-propyl-1H-imidazole |
|---|
| CAS Registry Number | 50995-95-4 |
|---|
| SMILES | CCCC1=NC=CN1 |
|---|
| InChI Identifier | InChI=1S/C6H10N2/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3,(H,7,8) |
|---|
| InChI Key | MKBBSFGKFMQPPC-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Azoles |
|---|
| Sub Class | Imidazoles |
|---|
| Direct Parent | Imidazoles |
|---|
| Alternative Parents | |
|---|
| Substituents | - Heteroaromatic compound
- Imidazole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic 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 | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 2-Propylimidazole, 1 TMS, 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 | 142771 |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 162617 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
