Record Information |
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Version | 2.0 |
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Created at | 2024-09-11 22:05:18 UTC |
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Updated at | 2024-09-11 22:05:18 UTC |
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NP-MRD ID | NP0339489 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Oct-2-en-1-al |
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Description | It was first documented in 1977 (PMID: 413278). |
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Structure | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ |
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Synonyms | Value | Source |
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(2E)-Octenal | ChEBI | 2-trans-Octenal | ChEBI | Octene-1-oxide | ChEBI | trans-2-Octen-1-al | ChEBI | trans-2-Octenal | ChEBI | trans-Oct-2-enal | ChEBI | trans-Octen-2-al | ChEBI | (2E)-Oct-2-enal | ChEBI | (e)-2-Octenal | ChEBI | 2-Octenal, (e)-isomer | MeSH | 2-Octenal, (Z)-isomer | MeSH | 2-Octenal | MeSH |
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Chemical Formula | C8H14O |
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Average Mass | 126.1990 Da |
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Monoisotopic Mass | 126.10447 Da |
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IUPAC Name | (2E)-oct-2-enal |
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Traditional Name | (E)-2-octenal |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C\C=O |
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InChI Identifier | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ |
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InChI Key | LVBXEMGDVWVTGY-VOTSOKGWSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Medium-chain aldehydes |
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Alternative Parents | |
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Substituents | - Medium-chain aldehyde
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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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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General References | - Otaki N, Chikazawa M, Nagae R, Shimozu Y, Shibata T, Ito S, Takasaki Y, Fujii J, Uchida K: Identification of a lipid peroxidation product as the source of oxidation-specific epitopes recognized by anti-DNA autoantibodies. J Biol Chem. 2010 Oct 29;285(44):33834-42. doi: 10.1074/jbc.M110.165175. Epub 2010 Aug 24. [PubMed:20736172 ]
- Cleveland TE, Carter-Wientjes CH, De Lucca AJ, Boue SM: Effect of soybean volatile compounds on Aspergillus flavus growth and aflatoxin production. J Food Sci. 2009 Mar;74(2):H83-7. doi: 10.1111/j.1750-3841.2009.01078.x. [PubMed:19323756 ]
- Inamdar AA, Masurekar P, Bennett JW: Neurotoxicity of fungal volatile organic compounds in Drosophila melanogaster. Toxicol Sci. 2010 Oct;117(2):418-26. doi: 10.1093/toxsci/kfq222. Epub 2010 Jul 19. [PubMed:20643751 ]
- Fischer KH, Grosch W: [Co-oxydation of linoleic acid to volatile compounds by lipoxygenase isoenzymes from soya beans (author's transl)]. Z Lebensm Unters Forsch. 1977 Dec 9;165(3):137-9. doi: 10.1007/BF01650744. [PubMed:413278 ]
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