| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:42:18 UTC |
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| Updated at | 2020-12-07 19:07:30 UTC |
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| CannabisDB ID | CDB000534 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3,4,5-Trimethyl-1-hexene |
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| Description | 3,4,5-Trimethyl-1-Hexene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 3,4,5-Timethyl-1-Hexene is possibly neutral. 3,4,5-Trimethyl-1-Hexene is a trimethylated derivative of 1-Hexene. 1-Hexene is an alkene that is classified in industry as higher olefin and an alpha-olefin meaning that the double bond is located at the alpha (primary) position, endowing the compound with higher reactivity and thus useful chemical properties. 1-Hexene is an industrially significant linear alpha olefin. 1-Hexene is a colourless liquid. It is used in the synthesis of flavors, perfumes, dyes and resins. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C9H18 |
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| Average Molecular Weight | 126.24 |
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| Monoisotopic Molecular Weight | 126.1409 |
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| IUPAC Name | (3S,4S)-3,4,5-trimethylhex-1-ene |
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| Traditional Name | (3S,4S)-3,4,5-trimethylhex-1-ene |
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| CAS Registry Number | 56728-10-0 |
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| SMILES | CC(C)[C@H](C)[C@@H](C)C=C |
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| InChI Identifier | InChI=1S/C9H18/c1-6-8(4)9(5)7(2)3/h6-9H,1H2,2-5H3/t8-,9-/m0/s1 |
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| InChI Key | NLLUKGSIZLNKDD-IUCAKERBSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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| Role | Industrial application: |
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| 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 | 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 | 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 | Not Available |
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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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