[1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- (CED0111891)

Record Information
Version1.0
Creation Date2026-04-03 12:57:35 UTC
Update Date2026-04-16 22:38:56 UTC
Accession NumberCHEM064587
Identification
Common Name[1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-
ClassSmall Molecule
Description
[1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- belongs to the biphenols, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C28H42O2 and an average molecular weight of 410.64 g/mol. Regarding its applications, the compound is used in polyethylene terephthalate plastics. It has been recorded as being found in or released from electrical and electronic equipment, specifically antennas and auxiliary devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-4,4'-biphenyldiolMeSH
4,4'-Bis(2,6-di-tert-butylphenol)MeSH
Chemical FormulaC28H42O2
Average Molecular Mass410.642 g/mol
Monoisotopic Mass410.318 g/mol
CAS Registry Number128-38-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
InChI IdentifierInChI=1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChI KeyGSOYMOAPJZYXTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenols
Direct ParentBiphenols
Alternative Parents
Substituents
  • Biphenol
  • Biphenyl
  • Phenylpropane
  • Phenol
  • 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 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
2712.0Log mg/kg[1500:4800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
669PFAS Fire Fighting FoamFire suppression systems & agentsNot Available
689Glass FibresBuilding & ConstructionNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot 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)1.32344
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)1.79053
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)2.17978
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)17.9053
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)23.2769
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)333.74
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 structureClick to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)0.856341
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)184.814
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)3.11397
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)22.732
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)156.71
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q93084HumansPredicted (SEA)1.63483
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)1792.71
CDGSH iron-sulfur domain-containing protein 1 structureClick to view 3D structureCDGSH iron-sulfur domain-containing protein 1Q9NZ45HumansPredicted (SEA)26.0016
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)4871.57
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)1633.28
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)3747.04
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)4157.85
Macrophage migration inhibitory factor structureClick to view 3D structureMacrophage migration inhibitory factorP14174HumansPredicted (SEA)85.712
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)4359.56
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)2384.29
NAD-dependent protein deacylase sirtuin-5, mitochondrial structureClick to view 3D structureNAD-dependent protein deacylase sirtuin-5, mitochondrialQ9NXA8HumansPredicted (SEA)7.16213
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)5243.61
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)2760.53
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)3582.47
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID67185
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References