(Tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate (CED0181699)

Record Information
Version1.0
Creation Date2026-04-05 00:05:49 UTC
Update Date2026-08-22 08:24:20 UTC
Accession NumberCHEM085982
Identification
Common Name(Tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate
ClassSmall Molecule
Description
(Tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate belongs to the depsides and depsidones, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 557.66 g/mol, (Tert-butyl)[ß-hydroxy-3,4-bis(p-toluoyloxy)phenethyl]ammonium methanesulphonate is a heavy molecule. It is characterized by the chemical formula C28H31NO5. This compound has been identified in or released from eight recorded sources across various sectors. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, television systems, and electrically stimulated smoking devices. Its presence is also noted in building and construction materials, specifically in tents or canopies and floors. Additionally, the substance is associated with household cleaning and consumer products, where it is found in cigar cigarettes and other smoking requisites.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC28H31NO5
Average Molecular Mass557.660 g/mol
Monoisotopic Mass461.220 g/mol
CAS Registry Number30392-40-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCS(O)(=O)=O.CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C
InChI IdentifierInChI=1/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)
InChI KeyHODFCFXCOMKRCG-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
2553.0Log mg/kg[1400:4500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
497FloorsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)34.4094
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)3.26967
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)31.5289
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)13.6236
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)805.428
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)55.6622
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)20.8636
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)563.083
Click to view 3D structureBeta-1 adrenergic receptorP18090Rattus norvegicusPredicted (SEA)25.0674
Click to view 3D structureBeta-2 adrenergic receptorP54833Canis lupus familiarisPredicted (SEA)11.2881
Click to view 3D structureTaste receptor type 2 member 50P59544HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 45P59539HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 42Q7RTR8HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 41P59536HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 7Q9NYW3HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 30P59541HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 60P59551HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 19P59542HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 20P59543HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 1Q9NYW7HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 40P59535HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 3Q9NYW6HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 13Q9NYV9HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 39P59534HumansPredicted (SEA)4.7488
Click to view 3D structureTaste receptor type 2 member 5Q9NYW4HumansPredicted (SEA)4.7488
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available