| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-03-19 00:26:41 UTC |
|---|
| Updated at | 2020-11-18 16:34:57 UTC |
|---|
| CannabisDB ID | CDB000245 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 3,6-Dimethyl-tridecane |
|---|
| Description | 3,6-dimethyl-tridecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3,6-dimethyl-tridecane is possibly neutral. 3,6-dimethyl-tridecane is a dimethylated derivative of tridecane. The name “tridecane” can be applied to any alkane hydrocarbon with the chemical formula C13H28, or to a mixture of them. This chemical formula allows for the existence of 802 constitutional isomers. However, the IUPAC nomenclature refers exclusively to one isomer, the normal or n-tridecane, with a straight-chain CH3(CH2)11CH3. Tridecanes are combustible colourless liquids. They have no specific industrial value other than being a part of fuels and solvents. 3,6-dimethyl-tridecane is one of the abundant alkanes identified in Cannabis sativa (PMID: 6991645 ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C15H32 |
|---|
| Average Molecular Weight | 212.42 |
|---|
| Monoisotopic Molecular Weight | 212.2504 |
|---|
| IUPAC Name | (3S,6S)-3,6-dimethyltridecane |
|---|
| Traditional Name | (3S,6S)-3,6-dimethyltridecane |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCCCCCC[C@H](C)CC[C@@H](C)CC |
|---|
| InChI Identifier | InChI=1S/C15H32/c1-5-7-8-9-10-11-15(4)13-12-14(3)6-2/h14-15H,5-13H2,1-4H3/t14-,15-/m0/s1 |
|---|
| InChI Key | CZZOBJTWKAKCID-GJZGRUSLSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Hydrocarbons |
|---|
| Class | Saturated hydrocarbons |
|---|
| Sub Class | Alkanes |
|---|
| Direct Parent | Branched alkanes |
|---|
| Alternative Parents | Not Available |
|---|
| Substituents | - Branched alkane
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic 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 | Not Available |
|---|
| 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 | Not Available |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | - Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
|
|---|
