2-(16-methylheptadecanoyloxy)propyl 16-methylheptadecanoate (CED0095032)

Record Information
Version1.0
Creation Date2026-08-22 12:19:38 UTC
Update Date2026-08-22 12:19:38 UTC
Accession NumberCHEM214823
Identification
Common Name2-(16-methylheptadecanoyloxy)propyl 16-methylheptadecanoate
ClassSmall Molecule
Description
2-(16-methylheptadecanoyloxy)propyl 16-methylheptadecanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. It is classified under the superclass of lipids and lipid-like molecules and has the formula C39H76O4. With an average molecular weight of 609.00 g/mol, 2-(16-methylheptadecanoyloxy)propyl 16-methylheptadecanoate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC39H76O4
Average Molecular Mass609.000 g/mol
Monoisotopic Mass608.574 g/mol
CAS Registry Number68958-54-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C39H76O4/c1-35(2)30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(40)42-34-37(5)43-39(41)33-29-25-21-17-13-9-7-11-15-19-23-27-31-36(3)4/h35-37H,6-34H2,1-5H3
InChI KeyOATHWIHWTWDNLJ-UHFFFAOYSA-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
5824.0Log mg/kg[3300:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)5.99439
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)2.64687
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)3.50322
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)3.19182
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)4.04816
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)1.86838
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)5.60514
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)174.538
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)3.50322
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)3.73676
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)2.02408
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)11.9888
Click to view 3D structureLysophosphatidic acid receptor 5Q9H1C0HumansPredicted (SEA)4.04816
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)5.76084
Click to view 3D structureProtein kinase C alpha typeP04409Bos taurusPredicted (SEA)1.01204
Click to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)2.88042
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)693.481
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)3.03612
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)16.0369
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)30.8283
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)30.8283
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)11.9888
Click to view 3D structureToll-like receptor 2Q9QUN7Mus musculusPredicted (SEA)50.2127
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)25.4567
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)868.408
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available