Phenol, 4-(1-methyl-1-phenylethyl)- (CED0021892)

Record Information
Version1.0
Creation Date2016-05-19 04:05:31 UTC
Update Date2026-05-14 18:28:06 UTC
Accession NumberCHEM012983
Identification
Common NamePhenol, 4-(1-methyl-1-phenylethyl)-
ClassSmall Molecule
Description
Phenol, 4-(1-methyl-1-phenylethyl)- is an organic compound with the chemical formula C15H16O and an average molecular weight of 212.29 g/mol. Phenol, 4-(1-methyl-1-phenylethyl)- belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is associated with 29 recorded sources. It is found in or released from electrical and electronic equipment, including antennas, conductors or conductive bodies characterised by the conductive materials, discharge lamps, electric switches, and emergency protective devices, among two others. It is present in drinking water and water supply sources, such as drinking water, tap water, bottled water, and desalinated water. Its presence is also noted in aquatic systems and sediments, including groundwater, surface water, seawater, and freshwater. Additionally, it is found in wastewater, sanitation and biosolids, specifically in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Other sources include water coolers and water heaters within the appliances, HVAC and refrigerants sector, as well as ballast water and bilge water in the marine, shipping and aquaculture sector, along with five additional sectors. Exposure to Phenol, 4-(1-methyl-1-phenylethyl)- can occur through inhalation, oral ingestion, and touch. In terms of biological activity, there is one recorded protein target for this compound, which is the estrogen-related receptor gamma (ESRRG).
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
p-CumylphenolKegg
2-Phenyl-2-(4-hydroxyphenyl)propaneKegg
Chemical FormulaC15H16O
Average Molecular Mass212.287 g/mol
Monoisotopic Mass212.120 g/mol
CAS Registry Number599-64-4
IUPAC Name4-(2-phenylpropan-2-yl)phenol
Traditional Namep-cumylphenol
SMILESCC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
InChI KeyQBDSZLJBMIMQRS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.021 g/LALOGPS
logP4.7ALOGPS
logP4.35ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)10.08ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.29 m³·mol⁻¹ChemAxon
Polarizability24.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-9ee6957a4fbb490d9d59Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0390000000-79fb9db9e6c08155e686Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-2900000000-6332fc289b6d6928f661Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-b116839c3c2841b6ad57Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-2d9ea1b92144ee47405aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01tc-9420000000-407f9a8c45f88ca78703Not 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
1629.0Log mg/kg[920:2900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, 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 structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)0.0778492
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)2.49118
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)16.2705
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)13.8572
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)0.778492
Estrogen-related receptor gamma structureClick to view 3D structureEstrogen-related receptor gammaP62508HumansPredicted (SEA)2.49118
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)95.7545
Click to view 3D structureLignostilbene alpha, beta-dioxygenaseO87171Sphingomonas paucimobilisPredicted (SEA)0.467095
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)0.233548
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)6.15009
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)110.001
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)81.4303
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)337.788
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)220.002
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)272.628
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)251.219
Dual specificity tyrosine-phosphorylation-regulated kinase 3 structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 3O43781HumansPredicted (SEA)117.319
Click to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 4Q9NR20HumansPredicted (SEA)113.426
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)38.9246
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)147.524
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)73.2561
Dual specificity tyrosine-phosphorylation-regulated kinase 1B structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1BQ9Y463HumansPredicted (SEA)271.382
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)154.141
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)187.539
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)30.2833
Concentrations
Not Available
External Links
DrugBank IDDB06902
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 ID11742
Kegg Compound IDC14258
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References