[2-methyl-2-(6-methylheptanoyloxymethyl)butyl] octanoate (CED0284255)

Record Information
Version1.0
Creation Date2026-08-30 15:19:01 UTC
Update Date2026-08-30 15:19:01 UTC
Accession NumberCHEM329669
Identification
Common Name[2-methyl-2-(6-methylheptanoyloxymethyl)butyl] octanoate
ClassSmall Molecule
Description
[2-methyl-2-(6-methylheptanoyloxymethyl)butyl] octanoate is a chemical compound with the formula C22H42O4. It has an average molecular weight of 370.60 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H42O4
Average Molecular MassNot Available
Monoisotopic Mass370.308 g/mol
CAS Registry Number70969-64-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCC(=O)OCC(C)(CC)COC(=O)CCCCC(C)C
InChI IdentifierInChI=1S/C22H42O4/c1-6-8-9-10-11-15-20(23)25-17-22(5,7-2)18-26-21(24)16-13-12-14-19(3)4/h19H,6-18H2,1-5H3
InChI KeyHYQSRPWWFPRCPW-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
7020.0Log mg/kg[3900:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)3.19182
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)6.22794
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)2.80257
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)2.72472
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)3.03612
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)1.40129
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)2.25763
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)2.10193
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)43.7513
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)61.5009
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)47.0988
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)1.71268
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)3.89246
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)1.55698
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)4.43741
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)0.622794
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)15.2584
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)113.115
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)2.25763
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)2.25763
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)4.98235
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)130.008
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)107.276
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)2.95827
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)2.64687
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available