Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:44 UTC |
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Update date | 2019-11-26 02:58:51 UTC |
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Primary ID | FDB003301 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2E,6E)-2,6-Nonadienal |
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Description | (2E,6E)-2,6-Nonadienal 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 (2E,6E)-2,6-Nonadienal is a citrus, cucumber, and fresh tasting compound (2E,6E)-2,6-Nonadienal has been detected, but not quantified in, several different foods, such as crustaceans, fats and oils, fishes, fruits, and green vegetables. This could make (2E,6E)-2,6-nonadienal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (2E,6E)-2,6-Nonadienal. |
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CAS Number | 17587-33-6 |
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Structure | |
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Synonyms | Synonym | Source |
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(2E,6E)-Nona-2,6-dien-1-al | HMDB | (e,e)-2,6-Nonadienal | HMDB | 2,6-trans,trans-Nonadienal | HMDB | 2-trans,6-trans-Nonadienal | HMDB | 2-trans-6-trans-Nonadienal | HMDB | FEMA 3766 | HMDB | trans,trans-2,6-Nonadienal | HMDB | trans-2-trans-6-Nonadienal | HMDB | (2E,6E)-2,6-Nonadienal | biospider | (E,E)-2,6-nonadienal | biospider | 2,6-Nonadienal, (2E,6E)- | biospider | 2,6-Nonadienal, (E,E)- | biospider | 2,6-Nonadienal, trans,trans- | biospider |
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Predicted Properties | |
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Chemical Formula | C9H14O |
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IUPAC name | (2Z,6Z)-nona-2,6-dienal |
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InChI Identifier | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7- |
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InChI Key | HZYHMHHBBBSGHB-KPDBFRNYSA-N |
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Isomeric SMILES | CC\C=C/CC\C=C/C=O |
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Average Molecular Weight | 138.2069 |
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Monoisotopic Molecular Weight | 138.10446507 |
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Classification |
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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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 78.21%; H 10.21%; O 11.58% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp11 88-89° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | n20D 1.4420 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (2E,6E)-2,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-9100000000-11eafaf48649fda71ba5 | Spectrum | Predicted GC-MS | (2E,6E)-2,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-d145aaf02649df25750b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9500000000-ef4348a497c83bedc6b8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kto-9000000000-f78e6f766f3163e736b6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-2b7ab51bcf39abd9ea77 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0900000000-96302fe94bf3076123b7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-4459d3d4b9a04d180c7a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ou-9000000000-0ac9617c95369691b71e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0lfu-9000000000-c30a057f252fd1697388 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-5a9e3e57912939699d8a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-3900000000-19354149df8bc2d1cedc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-b1b6ba9146907e2f72ff | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-4f2caec2a1ecfd02dd27 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776895 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 636687 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31261 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVW00-Q:CVV94-Q |
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EAFUS ID | 2676 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1038171 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cucumber |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| melon |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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