| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:41:21 UTC |
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| Updated at | 2020-11-18 16:35:14 UTC |
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| CannabisDB ID | CDB000517 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2,2,5-Trimethylhexane |
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| Description | 2,2,5-Trimethylhexane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2,2,5-TrimethylHexane is possibly neutral. 2,2,5-TrimethylHexane is a trimethylated derivative of Hexane. Hexane is an alkane tasting compound. Hexane is found, on average, in the highest concentration within kohlrabis. Hexane has also been detected, but not quantified in several different foods, such as pomes, nuts, fruits, mushrooms, and corns. Exposure to hexane may also damage the lungs and reproductive system. Hexane is a potentially toxic compound. Continued exposure may lead to paralysis of the arms and legs. 2,2,5-TrimethylHexane is found as a component of petroleum fractions (e.g. gasoline, kerosene, and fuel oil) ( Ref:DOI ). Hexanes are significant constituents of gasoline. They are all colorless liquids, odorless when pure, with boiling points between 50 and 70 °C (122 and 158 °F). They are widely used as cheap, relatively safe, largely unreactive, and easily evaporated non-polar solvents. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C9H20 |
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| Average Molecular Weight | 128.26 |
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| Monoisotopic Molecular Weight | 128.1565 |
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| IUPAC Name | 2,2,5-trimethylhexane |
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| Traditional Name | 2,2,5-trimethylhexane |
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| CAS Registry Number | 3522-94-9 |
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| SMILES | CC(C)CCC(C)(C)C |
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| InChI Identifier | InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 |
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| InChI Key | HHOSMYBYIHNXNO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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| Kingdom | Organic compounds |
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| Super Class | Hydrocarbons |
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| Class | Saturated hydrocarbons |
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| Sub Class | Alkanes |
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| Direct Parent | Branched alkanes |
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| Alternative Parents | Not Available |
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| Substituents | - Branched alkane
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | Solid |
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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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 2,2,5-Trimethylhexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | Not Available |
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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 | 19041 |
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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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