Methyl henicosaneate (CED0000283)

Record Information
Version1.0
Creation Date2026-04-04 06:53:37 UTC
Update Date2026-08-21 23:21:58 UTC
Accession NumberCHEM072504
Identification
Common NameMethyl henicosaneate
ClassSmall Molecule
Description
Methyl henicosaneate is an organic compound with the formula C22H44O2 and an average molecular weight of 340.59 g/mol. Methyl henicosaneate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is categorized under the superclass of lipids and lipid-like molecules. It has been found in or released from one recorded source, which consists of household items specifically identified as watch chains.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H44O2
Average Molecular Mass340.592 g/mol
Monoisotopic Mass340.334 g/mol
CAS Registry Number6064-90-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI IdentifierInChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
InChI KeyAJRICDSAJQHDSD-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-000i-9511000000-3b9880a1de292cec6b86Not AvailableView Spectrum
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
10637.0Log mg/kg[6000:19000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
577Watch ChainsHousehold itemsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)0.0778492
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)5.68299
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)7.70707
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)2.72472
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)7.47353
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)0.467095
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)15.9591
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)2.17978
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)11.366
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)0.311397
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)1.79053
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)16.504
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)5.60514
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)2.33548
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)0.856341
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)17.4382
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)2.72472
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)2.64687
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)0.544945
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)13.4679
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)26.7023
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)16.1148
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)0.155698
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)0.155698
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)27.87
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available