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 15:57:03 UTC |
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Update Date | 2022-03-07 03:17:49 UTC |
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HMDB ID | HMDB0061906 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-3-Octene |
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Description | (E)-3-Octene 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 (E)-3-Octene is possibly neutral. |
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Structure | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+ |
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Synonyms | Not Available |
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Chemical Formula | C8H16 |
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Average Molecular Weight | 112.2126 |
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Monoisotopic Molecular Weight | 112.125200512 |
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IUPAC Name | (3E)-oct-3-ene |
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Traditional Name | (3E)-oct-3-ene |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CC)=C(\[H])CCCC |
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InChI Identifier | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+ |
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InChI Key | YCTDZYMMFQCTEO-FNORWQNLSA-N |
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Chemical Taxonomy |
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Description | 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. |
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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 | Unsaturated aliphatic hydrocarbons |
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Direct Parent | Unsaturated aliphatic hydrocarbons |
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Alternative Parents | |
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Substituents | - Unsaturated aliphatic hydrocarbon
- Olefin
- Alkene
- 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 - (E)-3-Octene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-95e3d868d369aa9a16fe | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-3-Octene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-3-Octene 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 - (E)-3-Octene 10V, Positive-QTOF | splash10-03di-0900000000-595adad899c747a178ca | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Positive-QTOF | splash10-03di-4900000000-ad7f507fb28d638a5b47 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Positive-QTOF | splash10-052f-9000000000-83d0cec4dc6ff11135ab | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Negative-QTOF | splash10-03di-0900000000-4ce918e1afc81d3cb91d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Negative-QTOF | splash10-03di-0900000000-b780faa26de21f94ddf3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Negative-QTOF | splash10-03dl-9400000000-8059ab54b76ee5ef2481 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Positive-QTOF | splash10-0a4i-9000000000-f6ae0949898efe2c8609 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Positive-QTOF | splash10-0a4i-9000000000-2863d5de185edac272f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Positive-QTOF | splash10-052f-9000000000-e796e4af69481e3825ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Negative-QTOF | splash10-03di-0900000000-11928ed622f3341a1add | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Negative-QTOF | splash10-03di-0900000000-11928ed622f3341a1add | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Negative-QTOF | splash10-0udi-9000000000-b695d2cdb163b157166c | 2021-09-23 | 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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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | 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 | 638228 |
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PDB ID | Not Available |
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ChEBI ID | 88863 |
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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 | - Srivastava PC, Callahan AP, Cunningham EB, Knapp FF Jr: Potential cerebral perfusion agents: synthesis and evaluation of a radioiodinated vinylalkylbarbituric acid analogue. J Med Chem. 1983 May;26(5):742-6. [PubMed:6842514 ]
- Kiviranta H, Tuomainen A, Reiman M, Laitinen S, Liesivuori J, Nevalainen A: Qualitative identification of volatile metabolites from two fungi and three bacteria species cultivated on two media. Cent Eur J Public Health. 1998 Nov;6(4):296-9. [PubMed:9919382 ]
- Baldwin JE, Burrell RC: Kinetics of thermal gas-phase isomerizations and fragmentations of cis- and trans-1-(E)-propenyl-2-methylcyclobutanes at 275 degrees C. J Org Chem. 2002 May 17;67(10):3249-56. [PubMed:12003532 ]
- Wakamiya A, Nishinaga T, Komatsu K: 1,2-dithiin annelated with bicyclo[2.2.2]octene frameworks. One-electron and two-electron oxidations and formation of a novel 2,3,5,6-tetrathiabicyclo[2.2.2]oct-7-ene radical cation with remarkable stability owing to a strong transannular interaction. J Am Chem Soc. 2002 Dec 18;124(50):15038-50. [PubMed:12475348 ]
- Qian H, Widenhoefer RA: Mechanism of the palladium-catalyzed intramolecular hydroalkylation of 7-octene-2,4-dione. J Am Chem Soc. 2003 Feb 26;125(8):2056-7. [PubMed:12590527 ]
- Lin YS, Chang SY, Yang MS, Rao CP, Peddinti RK, Tsai YF, Liao CC: Diels-Alder reactions of 4-triflyloxy-2,6,6-trimethyl-2,4-cyclohexadienone. An expedient methodology for the synthesis of bicyclo[2.2.2]oct-5-en-2-ones and bicyclo[2.2.2]octa-5,7-dien-2-ones. J Org Chem. 2004 Jan 23;69(2):447-58. [PubMed:14725459 ]
- Zhao BJ, Shine HJ, Marx JN, Hofmann C, Whitmire KH: Addition of the phenoxathiin cation radical to alkenes and nonconjugated dienes. Formation of (E)- and (Z)-(10-phenoxathiiniumyl)alkenes and (E)- and (Z)-(10-phenoxathiiniumyl)dienes on basic alumina. J Org Chem. 2007 Aug 3;72(16):6154-61. Epub 2007 Jun 29. [PubMed:17602534 ]
- Strobel GA, Kluck K, Hess WM, Sears J, Ezra D, Vargas PN: Muscodor albus E-6, an endophyte of Guazuma ulmifolia making volatile antibiotics: isolation, characterization and experimental establishment in the host plant. Microbiology. 2007 Aug;153(Pt 8):2613-20. [PubMed:17660425 ]
- Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]
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