| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:44 UTC |
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| Update date | 2019-11-26 03:05:08 UTC |
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| Primary ID | FDB011608 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (2E,4Z,7Z)-2,4,7-Tridecatrienal |
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| Description | (2E,4Z,7Z)-2,4,7-Tridecatrienal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, (2E,4Z,7Z)-2,4,7-tridecatrienal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on (2E,4Z,7Z)-2,4,7-Tridecatrienal. |
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| CAS Number | 13552-96-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C13H20O |
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| IUPAC name | (2E,4E,7Z)-trideca-2,4,7-trienal |
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| InChI Identifier | InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+ |
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| InChI Key | BIXIZZVISIZZDM-DFHZKIAOSA-N |
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| Isomeric SMILES | CCCCC\C=C/C\C=C\C=C\C=O |
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| Average Molecular Weight | 192.2973 |
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| Monoisotopic Molecular Weight | 192.151415262 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty aldehydes |
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| Direct Parent | Fatty aldehydes |
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| Alternative Parents | |
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| Substituents | - Fatty aldehyde
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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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 | (2E,4Z,7Z)-2,4,7-Tridecatrienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9600000000-7ad33abc01daa482933a | Spectrum | | Predicted GC-MS | (2E,4Z,7Z)-2,4,7-Tridecatrienal, 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 | splash10-0006-0900000000-9730529b11a792764f8a | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-8900000000-47214f12783cafcd06d5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k96-9100000000-2b32129754a239e1bfe7 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-25919a63d7686d36818f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ox-0900000000-3805114c37769821a772 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9700000000-b44b44e5254b28d675c9 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05ru-9300000000-dd43769bf44a587aa193 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aru-9100000000-eabe0e7c28052015ea76 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05r3-9000000000-f8faaaecf77b4186dcec | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-5611552b2239aae02343 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1900000000-b79864d85d9e9deada89 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9500000000-a775c1c091d671bb029c | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4934666 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 6429289 |
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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 | HMDB33545 |
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| CRC / DFC (Dictionary of Food Compounds) ID | GRR54-A:GRR55-B |
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| EAFUS ID | 3727 |
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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 | rw1037201 |
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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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