| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:41 UTC |
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| Update date | 2020-09-17 15:41:54 UTC |
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| Primary ID | FDB003165 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (3Z,6Z)-3,6-Nonadienal |
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| Description | (3Z,6Z)-3,6-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 (3Z,6Z)-3,6-Nonadienal is an extremely weak basic (essentially neutral) compound (based on its pKa) (3Z,6Z)-3,6-Nonadienal is a fat and soap tasting compound. Outside of the human body, (3Z,6Z)-3,6-Nonadienal has been detected, but not quantified in, cucumbers and green vegetables. This could make (3Z,6Z)-3,6-nonadienal a potential biomarker for the consumption of these foods. |
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| CAS Number | 21944-83-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H14O |
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| IUPAC name | (3Z,6Z)-nona-3,6-dienal |
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| InChI Identifier | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6- |
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| InChI Key | FIDBXHOCOXRPRO-CWWKMNTPSA-N |
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| Isomeric SMILES | CC\C=C/C\C=C/CC=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
- Alpha-hydrogen 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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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | (3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ar3-9200000000-d32ff31ae92e48d852e0 | Spectrum | | Predicted GC-MS | (3Z,6Z)-3,6-Nonadienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | (3Z,6Z)-3,6-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-2900000000-83a56dbc2cdaf37b3586 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-059i-9500000000-594f16b39326e738308b | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ktf-9000000000-34d7fa96d0476aea2d83 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-70fce8ab480c09dafca6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-2900000000-049314eb2b475835d1bd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-39d8086427150d7ada64 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-928b413704490084a303 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-2900000000-3b4dcfbcfeb411868a04 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-410d47477c8e064a0029 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00or-9000000000-5c178ce7b474b508222a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-a8c49c3f09ace4f69ae3 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-9000000000-29908e26953dbe12ce4d | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4509638 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C16323 |
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| Pubchem Compound ID | 5352808 |
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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 | HMDB31152 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CRV44-Z:CRV46-B |
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| EAFUS ID | Not Available |
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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 | 21944-83-2 |
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| GoodScent ID | Not Available |
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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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| 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 | |
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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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