(9E,12E)-9,12-Octadecadienoic acid methyl ester (CED0048119)

Record Information
Version1.0
Creation Date2026-04-05 16:22:05 UTC
Update Date2026-04-17 16:20:56 UTC
Accession NumberCHEM104570
Identification
Common Name(9E,12E)-9,12-Octadecadienoic acid methyl ester
ClassSmall Molecule
Description
(9E,12E)-9,12-Octadecadienoic acid methyl ester belongs to the lineolic acids and derivatives, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C19H34O2 and an average molecular weight of 294.48 g/mol. The compound is found in or released from three recorded sources: indoor air (Air, dust & atmospheric transport) and food contact materials used in the preparation of vinegar (Food, food processing & cookware). Recorded routes of human exposure include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H34O2
Average Molecular Mass294.479 g/mol
Monoisotopic Mass294.256 g/mol
CAS Registry Number2566-97-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCC\C=C\C\C=C\CCCCCCCC(=O)OC
InChI IdentifierInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+
InChI KeyWTTJVINHCBCLGX-ZDVGBALWSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0pb9-5960000000-6622e17c899c68b9b39cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-0090000000-135ec398fe08f292b8cfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-4590000000-1d9e2dfe32659a10b20aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00rl-8950000000-3ab41d3bc19eae6e7ef0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-071ab483e8d9a6399b5fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-1090000000-9887fb0bdb409412653cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9160000000-2465270fc699643c4577Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
494Food contact materialsFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)1.24559
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)1.71268
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)1.40129
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)2.88042
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)1.32344
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)4.7488
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)4.28171
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)4.67095
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)4.12601
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)2.41333
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)0.0778492
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)2.49118
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)0.934191
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)1.01204
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)0.856341
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)0.778492
Click to view 3D structureTransient receptor potential cation channel subfamily V member 1O35433Rattus norvegicusPredicted (SEA)1.63483
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)1.55698
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)7.55137
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)1.55698
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)5.99439
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)7.70707
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)2.02408
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)1.71268
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)0.0778492
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available