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 15:56:56 UTC |
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Update Date | 2022-03-07 03:17:49 UTC |
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HMDB ID | HMDB0061900 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Octadiene |
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Description | 2,4-Octadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. 2,4-Octadiene is possibly neutral. |
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Structure | [H]\C(C)=C(\[H])/C(/[H])=C(\[H])CCC InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+,8-7+ |
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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 | (2E,4E)-octa-2,4-diene |
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Traditional Name | (2E,4E)-octa-2,4-diene |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(C)=C(\[H])/C(/[H])=C(\[H])CCC |
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InChI Identifier | InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+,8-7+ |
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InChI Key | NZLCAHVLJPDRBL-VSAQMIDASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two 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 | Alkadienes |
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Alternative Parents | |
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Substituents | - Alkadiene
- 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 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 - 2,4-Octadiene GC-MS (Non-derivatized) - 70eV, Positive | splash10-08i0-9300000000-17f38fb2ad40a1ff6d8d | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Octadiene 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 - 2,4-Octadiene 10V, Positive-QTOF | splash10-03di-0900000000-3783180e66b8839775f4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 20V, Positive-QTOF | splash10-03di-5900000000-0e1b74d974427083bf93 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 40V, Positive-QTOF | splash10-052o-9000000000-09cca895dcdcd6e4c036 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 10V, Negative-QTOF | splash10-0a4i-0900000000-e3510e5da84c2142d50c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 20V, Negative-QTOF | splash10-0a4i-0900000000-d9cc42566b78d8757d36 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 40V, Negative-QTOF | splash10-0a4i-9400000000-8fe37d6ae2f23bf8f7e2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 10V, Negative-QTOF | splash10-0a4i-0900000000-fa158abad01a464950c3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 20V, Negative-QTOF | splash10-0a4i-2900000000-22a73b0289d6254ef2d9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 40V, Negative-QTOF | splash10-014i-9000000000-ce3b8df3853c657343f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 10V, Positive-QTOF | splash10-0a59-9000000000-57a95394affdcc1a88e0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 20V, Positive-QTOF | splash10-0a4i-9000000000-ae76cfb8a779d60eeeaf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Octadiene 40V, Positive-QTOF | splash10-0693-9000000000-96b14e5440a9c9d50857 | 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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Breath | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Asthma | | details |
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Associated Disorders and Diseases |
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Disease References | Asthma |
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- van de Kant KD, van Berkel JJ, Jobsis Q, Lima Passos V, Klaassen EM, van der Sande L, van Schayck OC, de Jongste JC, van Schooten FJ, Derks E, Dompeling E, Dallinga JW: Exhaled breath profiling in diagnosing wheezy preschool children. Eur Respir J. 2013 Jan;41(1):183-8. doi: 10.1183/09031936.00122411. [PubMed:23277518 ]
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Associated OMIM IDs | |
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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 | 5367588 |
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PDB ID | Not Available |
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ChEBI ID | 88818 |
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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 | - Liisberg S, Harter HP: [8-Acylaminobicyclo(5,1,0)octadiene-(2,4), a new series of compounds with antiphlogistic activity]. Arzneimittelforschung. 1970 Dec;20(12):1874-6. [PubMed:5537085 ]
- Bleasdale C, Cameron R, Edwards C, Golding BT: Dimethyldioxirane converts benzene oxide/oxepin into (Z,Z)-muconaldehyde and sym-oxepin oxide: modeling the metabolism of benzene and its photooxidative degradation. Chem Res Toxicol. 1997 Dec;10(12):1314-8. [PubMed:9437519 ]
- Schulz S, Kruckert K, Weldon PJ: New terpene hydrocarbons from the alligatoridae (crocodylia, reptilia). J Nat Prod. 2003 Jan;66(1):34-8. [PubMed:12542341 ]
- Kijjoa A, Pinto MM, Tantisewie B, Herz W: A New Linalool Derivative and Other Constituents from Piper ribesoides. Planta Med. 1989 Apr;55(2):193-4. [PubMed:17262340 ]
- Perez-Cacho PR, Mahattanatawee K, Smoot JM, Rouseff R: Identification of sulfur volatiles in canned orange juices lacking orange flavor. J Agric Food Chem. 2007 Jul 11;55(14):5761-7. Epub 2007 Jun 19. [PubMed:17579430 ]
- Williams DA, Schenk GH: Tetracyanoethylene pi-complex chemistry. Indirect spectrophotometric determination of Diels-Alder-active 1,3-dienes. Talanta. 1973 Nov;20(11):1085-96. [PubMed:18961386 ]
- Wikipedia [Link]
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