[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate (CED0288098)

Record Information
Version1.0
Creation Date2026-08-30 20:35:14 UTC
Update Date2026-08-30 20:35:14 UTC
Accession NumberCHEM333559
Identification
Common Name[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
ClassSmall Molecule
Description
[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate is a chemical compound with the formula C23H44O4. It has an average molecular weight of 384.60 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H44O4
Average Molecular MassNot Available
Monoisotopic Mass384.324 g/mol
CAS Registry Number27841-07-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(CC(=O)OCC(C)(C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI IdentifierInChI=1S/C23H44O4/c1-17(13-21(3,4)5)11-19(24)26-15-23(9,10)16-27-20(25)12-18(2)14-22(6,7)8/h17-18H,11-16H2,1-10H3
InChI KeyXXBXDAPNXSZAMH-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
4786.0Log mg/kg[2700:8500]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
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)3965.33
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)15.9591
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)6455.65
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)5903.0
Click to view 3D structureProtein kinase C delta typeP28867Mus musculusPredicted (SEA)68.4295
Click to view 3D structureCathepsin DP80209Bos taurusPredicted (SEA)591.732
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)19.4623
AP2-associated protein kinase 1 structureClick to view 3D structureAP2-associated protein kinase 1Q2M2I8HumansPredicted (SEA)5703.62
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)6854.55
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)6511.62
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)4993.48
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)3131.56
Click to view 3D structureAP2-associated protein kinase 1Q3UHJ0Mus musculusPredicted (SEA)1103.59
Click to view 3D structurePepsin AP00791Sus scrofaPredicted (SEA)898.925
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)6430.27
BMP-2-inducible protein kinase structureClick to view 3D structureBMP-2-inducible protein kinaseQ9NSY1HumansPredicted (SEA)5960.84
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)43.1285
MAP kinase-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 2Q9HBH9HumansPredicted (SEA)7255.08
Cyclin-G-associated kinase structureClick to view 3D structureCyclin-G-associated kinaseO14976HumansPredicted (SEA)6328.6
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)7458.5
Click to view 3D structureProtein kinase C alpha typeP04409Bos taurusPredicted (SEA)19.9294
Click to view 3D structureHomeodomain-interacting protein kinase 4Q8NE63HumansPredicted (SEA)7204.4
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)5324.42
Click to view 3D structurePantothenate kinase, putativeQ8ILP4Plasmodium falciparum (isolate 3D7)Predicted (SEA)747.275
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)71.4656
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available