| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:43:16 UTC |
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| Updated at | 2021-01-04 18:49:05 UTC |
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| CannabisDB ID | CDB005663 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3,3-Dimethylcyclobutanecarbonitrile |
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| Description | 3,3-Dimethylcyclobutanecarbonitrile also known as 3,3-dimethylcyclobutane-1-carbonitrile belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RCN; thus they are C-substituted derivatives of hydrocyanic acid, HCN. 3,3-Dimethylcyclobutanecarbonitrile is also classified as an alkylcyclobutanecarbonitrile and is a dimethyl derivative of cyclobutanecarbonitrile in which two methyl groups positioning at C-3 and C-3 of the cyclobutane ring. 3,3-Dimethylcyclobutanecarbonitrile is a constituent of cannabis smoke and 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 | C7H11N |
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| Average Molecular Weight | 109.17 |
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| Monoisotopic Molecular Weight | 109.0891 |
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| IUPAC Name | 3,3-dimethylcyclobutane-1-carbonitrile |
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| Traditional Name | 3,3-dimethylcyclobutane-1-carbonitrile |
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| CAS Registry Number | 53783-86-1 |
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| SMILES | CC1(C)CC(C1)C#N |
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| InChI Identifier | InChI=1S/C7H11N/c1-7(2)3-6(4-7)5-8/h6H,3-4H2,1-2H3 |
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| InChI Key | JGQKDUIQJBOXRM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Organic cyanides |
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| Direct Parent | Nitriles |
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| Alternative Parents | |
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| Substituents | - Nitrile
- Carbonitrile
- Organopnictogen compound
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | 37347 |
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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 | 40897 |
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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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