4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol (CED0189896)

Record Information

Version

1.0

Creation Date

2016-06-03 11:52:18 UTC

Update Date

2026-04-16 22:39:25 UTC

Accession Number

CHEM044201

Identification

Common Name

4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol

Class

Small Molecule

Description

4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol is an organic compound with the formula C21H26O2 and an average molecular weight of 310.44 g/mol. 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. The compound is found in or released from six recorded sources. These include food, food processing and cookware, specifically processing fish and food contact materials; household items such as coins; building and construction materials like floors; and electrical and electronic equipment, including antennas and emergency protective devices. In the context of plastics, it is unspecified in polycarbonate. Recorded exposure routes for this substance include inhalation, oral ingestion, and touch.

Contaminant Type

Phenolic Antioxidant

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₂

Average Molecular Mass

310.437 g/mol

Monoisotopic Mass

310.193 g/mol

CAS Registry Number

129188-99-4

IUPAC Name

4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol

Traditional Name

4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol

SMILES

CC1CC(C)(C)CC(C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3

InChI Key

UMPGNGRIGSEMTC-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Cyclohexylphenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	5.88	ALOGPS
logP	5.79	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.85 m³·mol⁻¹	ChemAxon
Polarizability	36.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-671806f44cad38584616	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-2596000000-4a19130d7424e262352a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-7590000000-7addf6c5da35c49b49de	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-9a0048977bd58cf0ffd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0019000000-d41d89918310d2f0e5b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-4091000000-1056e7b612e18b2c2f81	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2190.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
491		Industrial manufacturing & chemical processing	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
497	Floors	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
571	Coins	Household items	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	2.02408
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	265.855
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	356.004
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	1928.79
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	1838.41
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	31.5289
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	266.322
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	1709.72
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	85.0892
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	725.01
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1915.25
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	1419.97
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	895.577
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	865.138
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	2785.6
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	2844.61
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	3298.47
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	2698.95
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	2757.65
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	583.947
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	3621.78
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	1939.3
Click to view 3D structure	G_PROTEIN_RECEP_F1_2 domain-containing protein	F7HEV7	Macaca mulatta	Predicted (SEA)	22.0313
Click to view 3D structure	Kappa-type opioid receptor	H9FL65	Macaca mulatta	Predicted (SEA)	22.0313
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	71.3099