Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:03:52 UTC |
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Update Date | 2016-11-09 01:18:51 UTC |
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Accession Number | CHEM029284 |
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Identification |
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Common Name | Ethyl (2E,4E,7Z)-Decatrienoate |
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Class | Small Molecule |
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Description | Ethyl (2E,4E,7Z)-Decatrienoate is found in fruits. Aroma constituent of fruits including pears and durian. Ethyl (2E,4E,7Z)-Decatrienoate is used in food flavouring (as an unspecified mixture of geometric isomers to which the name FEMA 3832 refers |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Ethyl (2E,4E,7Z)-decatrienoic acid | Generator | FEMA 3832? | HMDB | Ethyl (2E,4E,7Z)-deca-2,4,7-trienoic acid | Generator |
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Chemical Formula | C12H18O2 |
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Average Molecular Mass | 194.270 g/mol |
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Monoisotopic Mass | 194.131 g/mol |
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CAS Registry Number | 28290-88-2 |
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IUPAC Name | ethyl (2E,4E,7Z)-deca-2,4,7-trienoate |
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Traditional Name | ethyl (2E,4E,7Z)-deca-2,4,7-trienoate |
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SMILES | CCOC(=O)\C=C\C=C\C\C=C/CC |
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InChI Identifier | InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3/b6-5-,9-8+,11-10+ |
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InChI Key | KRCQDQXKPOKJOE-APXPRGKNSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-4900000000-0bd0160e4069a26264fb | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1900000000-a782d61299cb1af7fa84 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-5900000000-56c0dad9484ee86a1f28 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9100000000-1d6ed956c53c28931e8b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-1900000000-f44771e7ab01e54c2289 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3900000000-a64476664091f58357a3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9600000000-9d871957b045f56c762a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00o1-9600000000-78f3f0e7c78d82267f6f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-9100000000-9d29c009dbcac6e37d4f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ke9-9100000000-d999a59f01a39e3ff812 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-bffa380c74c6757dec04 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1900000000-82b05c81f89e89800e94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01bc-9400000000-627ad4c7f854dd34cf0b | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0035375 |
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FooDB ID | FDB014049 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 30777086 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 71587096 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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