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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:56:58 UTC |
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Update Date | 2019-07-23 07:17:25 UTC |
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HMDB ID | HMDB0061902 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,5-Dimethyl-2,4-hexadiene |
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Description | 2,5-Dimethyl-2,4-hexadiene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 2,5-Dimethyl-2,4-hexadiene is possibly neutral. |
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Structure | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C8H14 |
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Average Molecular Weight | 110.1968 |
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Monoisotopic Molecular Weight | 110.109550448 |
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IUPAC Name | 2,5-dimethylhexa-2,4-diene |
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Traditional Name | 2,5-dimethyl-2,4-hexadiene |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC=C(C)C |
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InChI Identifier | InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 |
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InChI Key | DZPCYXCBXGQBRN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Unsaturated hydrocarbons |
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Sub Class | Branched unsaturated hydrocarbons |
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Direct Parent | Branched unsaturated hydrocarbons |
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Alternative Parents | |
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Substituents | - Branched unsaturated hydrocarbon
- Alkadiene
- Unsaturated aliphatic hydrocarbon
- Olefin
- Acyclic olefin
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dimethyl-2,4-hexadiene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0296-9400000000-c380754fa9371ce2105f | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dimethyl-2,4-hexadiene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 10V, Positive-QTOF | splash10-03di-2900000000-46b10f024a1439075891 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 20V, Positive-QTOF | splash10-08fr-9600000000-1844188f17a1aa308183 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 40V, Positive-QTOF | splash10-0a4i-9000000000-969425085c1d45f157cd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 10V, Negative-QTOF | splash10-0a4i-0900000000-6673c775adddf8cebc9d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 20V, Negative-QTOF | splash10-0a4i-0900000000-4b57439368356902e3e0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 40V, Negative-QTOF | splash10-0a4l-9800000000-340ab1ea8ba3eb48ef01 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 10V, Negative-QTOF | splash10-0a4i-0900000000-145993eaa9732cb5e2ad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 20V, Negative-QTOF | splash10-0a4i-0900000000-241221aaad561c07a8ad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 40V, Negative-QTOF | splash10-0006-9000000000-0d0e2559e50dd4f2ba91 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 10V, Positive-QTOF | splash10-0bt9-9400000000-5bd549a6268b39cb60fa | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 20V, Positive-QTOF | splash10-014i-9000000000-b6a3e5525443008db3f0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-2,4-hexadiene 40V, Positive-QTOF | splash10-004l-9000000000-aa029bc6a968f8709baa | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB 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 | 12992 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Itagaki M, Masumoto K, Yamamoto Y: Asymmetric cyclopropanation of 2,5-dimethyl-2,4-hexadiene by copper catalysts bearing new bisoxazoline ligands. J Org Chem. 2005 Apr 15;70(8):3292-5. [PubMed:15822998 ]
- Squillacote ME, Liang F: Conformational thermodynamic and kinetic parameters of methyl-substituted 1,3-butadienes. J Org Chem. 2005 Aug 19;70(17):6564-73. [PubMed:16095272 ]
- Ohashi M, Nakatani K, Maeda H, Mizuno K: Photochemical monoalkylation of propanedinitrile by electron-rich alkenes. Org Lett. 2008 Jul 3;10(13):2741-3. doi: 10.1021/ol800862x. Epub 2008 Jun 7. [PubMed:18537243 ]
- Saltiel J, Smothers WK, Schanze KS, Charman SA, Bonneau R: 2,5-Dimethyl-2,4-hexadiene induced photodechlorination of 9,10-dichloroanthracene. Photochem Photobiol Sci. 2009 Jun;8(6):856-67. doi: 10.1039/b821683e. Epub 2009 Apr 23. [PubMed:19492114 ]
- Tadatoshi Aratani, Shuzo Nakamura, Tsuneyuki Nagase, Yukio Yoneyoshi, 'Asymmetric synthesis of alkyl chrysanthemates.' U.S. Patent US4029690, issued September, 1974. [Link]
- Warren Hewertson, David Holland, David J. Milner, '2,5-Dimethyl-2,4-hexadiene production.' U.S. Patent US4130598, issued June, 1974. [Link]
- Tadatoshi Aratani, Yukio Yoneyoshi, Fumio Fujita, Tsuneyuki Nagase, 'Asymmetric synthesis of alkyl chrysanthemate.' U.S. Patent US4197408, issued June, 1974. [Link]
- Aldo Prevedello, Edoardo Platone, Morello Morelli, 'Process for preparing 2,5-dimethyl-2,4-hexadiene.' U.S. Patent US4409419, issued August, 1955. [Link]
- David V. Petrocine, Ronald Harmetz, 'Dehydration of 2,5-dimethyl-2,5-hexanediol.' U.S. Patent US4507518, issued March, 1982. [Link]
- Yasuhiko Higashio, Kazuteru Takahashi, 'Production of 2,5-dimethyl-2,4-hexadiene.' U.S. Patent US4684758, issued February, 1974. [Link]
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