9-Octadecenoic acid, 12-hydroxy-, butyl ester, (9Z,12R)- (CED0149463)

Record Information
Version1.0
Creation Date2016-05-19 03:20:36 UTC
Update Date2026-08-21 23:19:02 UTC
Accession NumberCHEM010324
Identification
Common Name9-Octadecenoic acid, 12-hydroxy-, butyl ester, (9Z,12R)-
ClassSmall Molecule
Description
9-Octadecenoic acid, 12-hydroxy-, butyl ester, (9Z,12R)- belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C22H42O3 and an average molecular weight of 354.60 g/mol. It has been identified as being found in or released from one recorded source: electrical and electronic equipment, specifically power cables.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H42O3
Average Molecular Mass354.600 g/mol
Monoisotopic Mass354.313 g/mol
CAS Registry Number151-13-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCC(CC=CCCCCCCCC(=O)OCCCC)O
InChI IdentifierInChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1
InChI KeyHGWAKQDTQVDVRP-OKULMJQMSA-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
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
7173.0Log mg/kg[4000:13000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
529Power CablesElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)0.622794
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)1.40129
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)1.47914
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)1.63483
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)1.55698
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)16.3483
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)16.0369
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)10.821
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)4.82665
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)0.856341
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)1.40129
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)6.77288
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)17.5939
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)12.4559
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)25.6124
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)30.9061
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)19.0731
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)32.3853
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)21.5642
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)1.16774
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)0.622794
Click to view 3D structureLysophosphatidic acid receptor 5Q9H1C0HumansPredicted (SEA)1.32344
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)15.0249
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)4.7488
Click to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)0.544945
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available