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 15:54:31 UTC |
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Update Date | 2022-03-07 03:17:46 UTC |
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HMDB ID | HMDB0061787 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene |
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Description | (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene is possibly neutral. |
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Structure | [H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+ |
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Synonyms | Not Available |
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Chemical Formula | C10H14 |
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Average Molecular Weight | 134.2182 |
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Monoisotopic Molecular Weight | 134.109550448 |
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IUPAC Name | (3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene |
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Traditional Name | (3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C |
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InChI Identifier | InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+ |
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InChI Key | HPZWSJQQCJZBBG-LQPGMRSMSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds. |
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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 | Olefins |
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Direct Parent | Alkatetraenes |
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Alternative Parents | |
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Substituents | - Alkatetraene
- Branched unsaturated hydrocarbon
- Unsaturated aliphatic hydrocarbon
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene | [H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C | 1348.1 | Standard polar | 33892256 | (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene | [H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C | 1037.7 | Standard non polar | 33892256 | (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene | [H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C | 1059.0 | Semi standard non polar | 33892256 |
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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 - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ge9-9400000000-3231425948a883b9a665 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 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 - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Positive-QTOF | splash10-000i-2900000000-c3acac1967fbbef991c9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Positive-QTOF | splash10-0fvr-9300000000-cc93a9b955881c997e11 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Positive-QTOF | splash10-0udi-9000000000-e2ebdc9c8c61c190d4b0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Negative-QTOF | splash10-001i-0900000000-5844fcec91a27e2a0f3f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Negative-QTOF | splash10-001i-0900000000-a75888e8408fee870a7e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Negative-QTOF | splash10-0159-9800000000-56671560930da69d6a38 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Positive-QTOF | splash10-0059-9000000000-ff7f5d6fa230a31e315e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Positive-QTOF | splash10-004i-9000000000-bfe1059cb0ae6d6913aa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Positive-QTOF | splash10-004i-9000000000-6c542d5b01ed6d6930dd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 10V, Negative-QTOF | splash10-001i-1900000000-2fcceeb39562a264abf5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 20V, Negative-QTOF | splash10-001i-1900000000-5cc427338ededf7ae693 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene 40V, Negative-QTOF | splash10-014i-9000000000-c6d769f155f245cb0bff | 2021-09-24 | Wishart Lab | View Spectrum |
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