Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate (CED0037590)

Record Information
Version1.0
Creation Date2026-03-27 01:38:33 UTC
Update Date2026-08-31 20:23:16 UTC
Accession NumberCHEM056977
Identification
Common NameTriethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate
ClassSmall Molecule
Description
Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 586.77 g/mol, Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate is a heavy molecule. Its chemical formula is C34H50O8. This compound is associated with 14 recorded sources. In the category of electrical and electronic equipment, it is found in or released from antennas, coils, communication cables or conductors, discharge lamps, and emergency protective devices, among four other sources. It is also identified in household items such as credit card holders, building and construction materials including ceilings, and drinking water and water supply. Within the realm of food, food processing, and cookware, it is linked to processing meats and food contact materials. Exposure to this substance can occur through inhalation, oral intake, and touch. The compound has significant applications and presence within various plastics. It is used in polycarbonate, polyurethane, polyamide, and acrylonitrile butadiene styrene. Additionally, it is present in polyvinyl chloride, polystyrene, and high impact polystyrene. It is released from polyethylene terephthalate and polypropylene.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionic acidGenerator
Chemical FormulaC34H50O8
Average Molecular Mass586.766 g/mol
Monoisotopic Mass586.351 g/mol
CAS Registry Number36443-68-2;109854-43-5;110324-77-1;134369-42-9;179045-97-7;181719-87-9;845535-92-4
IUPAC Name2-[2-(2-{[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl]oxy}ethoxy)ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
Traditional Name2-[2-(2-{[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl]oxy}ethoxy)ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCC1=CC(CCC(=O)OCCOCCOCCOC(=O)CCC2=CC(C)=C(O)C(=C2)C(C)(C)C)=CC(=C1O)C(C)(C)C
InChI IdentifierInChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3
InChI KeyQSRJVOOOWGXUDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • O-cresol
  • Fatty acid ester
  • Toluene
  • Phenol
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.00038 g/LALOGPS
logP6.08ALOGPS
logP7.65ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)10.19ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity164.97 m³·mol⁻¹ChemAxon
Polarizability68.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0940030000-68cac4ca316b11d2da53Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-4971030000-08cd3681df13d7fabb6aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-016r-1960000000-c7c7f1e3553883373b84Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0093060000-bac01607aca7c5504edbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-07br-5791000000-84152e3ab6253a97d709Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-0920000000-990c8d90d2b4a31b1d72Not 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
5695.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
572Credit Card HoldersHousehold itemsNot Available
626Rocking HorsesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
634BucklesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)249.818
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)513.338
Click to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)122.145
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)1246.05
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)5618.61
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)5418.23
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)1316.51
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)2053.66
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2417.3
Click to view 3D structureCytochrome P450 4F12Q9HCS2HumansPredicted (SEA)13.3122
Click to view 3D structureCytochrome P450 4F11Q9HBI6HumansPredicted (SEA)13.3122
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)2577.2
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)5039.02
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)1795.13
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)1798.63
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)2948.77
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)1358.94
CDGSH iron-sulfur domain-containing protein 1 structureClick to view 3D structureCDGSH iron-sulfur domain-containing protein 1Q9NZ45HumansPredicted (SEA)42.9728
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)4590.46
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)918.309
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)337.165
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)102.45
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)4672.35
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6741.82
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)3438.21
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0248490
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID82726
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.