| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:58:33 UTC |
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| Update Date | 2016-11-09 01:15:57 UTC |
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| Accession Number | CHEM019276 |
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| Identification |
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| Common Name | Ethyl linoleate |
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| Class | Small Molecule |
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| Description | A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| 9,12-Octadecadienoic acid ethyl ester | ChEBI | | Ethyl (9Z,12Z)-octadecadienoate | ChEBI | | Ethyl (Z,Z)-9,12-octadecadienoate | ChEBI | | Ethyl cis,cis-9,12-octadecadienoate | ChEBI | | Linoleic acid ethyl ester | ChEBI | | 9,12-Octadecadienoate ethyl ester | Generator | | Ethyl (9Z,12Z)-octadecadienoic acid | Generator | | Ethyl (Z,Z)-9,12-octadecadienoic acid | Generator | | Ethyl cis,cis-9,12-octadecadienoic acid | Generator | | Linoleate ethyl ester | Generator | | Ethyl linoleic acid | Generator | | Ethyl (9Z,12Z)-octadeca-9,12-dienoic acid | Generator | | Ethyl linoleate | MeSH | | Ethyl linoleate-9,10,12,13-D4 | MeSH |
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| Chemical Formula | C20H36O2 |
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| Average Molecular Mass | 308.506 g/mol |
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| Monoisotopic Mass | 308.272 g/mol |
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| CAS Registry Number | 6114-21-2 |
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| IUPAC Name | ethyl (9Z,12Z)-octadeca-9,12-dienoate |
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| Traditional Name | ethyl linoleate |
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| SMILES | [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC |
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| InChI Identifier | InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11- |
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| InChI Key | FMMOOAYVCKXGMF-MURFETPASA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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| Direct Parent | Lineolic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Octadecanoid
- Fatty acid 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 | |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1179000000-c52e57e192e1a8b2cc49 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-022j-7591000000-3948b6def6eceb13df0f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00rf-9740000000-bdffeb78a49ac7924172 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-2079000000-6afd25b1580d931ceb9b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fs-5093000000-3baa6475f89bbd510438 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-9040000000-a5fa8ceaaf7a45c135ba | 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 | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00030223 |
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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 | Not Available |
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| ChEBI ID | 31572 |
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| PubChem Compound ID | 5282184 |
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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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