4,4'-Propane-2,2-diylbis(2,6-dimethylphenol) (CED0128109)

Record Information

Version

1.0

Creation Date

2016-05-22 06:26:59 UTC

Update Date

2026-08-20 03:53:01 UTC

SynCED ID

CED0128109

Secondary Accession Numbers

CHEM019751

Identification

Common Name

4,4'-Propane-2,2-diylbis(2,6-dimethylphenol)

Class

Small Molecule

Description

4,4'-Propane-2,2-diylbis(2,6-dimethylphenol) is an organic compound with the chemical formula C19H24O2 and an average molecular weight of 284.40 g/mol. 4,4'-Propane-2,2-diylbis(2,6-dimethylphenol) belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. The substance is found in or released from 10 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, cores yokes or armatures, emergency protective devices, magnets, and power cables, among one other source. In the context of food, food processing and cookware, it is linked to food contact materials and the processing of fish. Additionally, the compound is found in building and construction materials, specifically floors, as well as in household items such as coins. Recorded exposure routes for this compound include inhalation, oral ingestion, and touch.

Contaminant Type

Phenolic Antioxidant

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₂

Average Molecular Mass

284.399 g/mol

Monoisotopic Mass

284.178 g/mol

CAS Registry Number

5613-46-7

IUPAC Name

4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

Traditional Name

4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

SMILES

CC1=CC(=CC(C)=C1O)C(C)(C)C1=CC(C)=C(O)C(C)=C1

InChI Identifier

InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3

InChI Key

ODJUOZPKKHIEOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Bisphenols

Alternative Parents

Substituents

Bisphenol
Phenylpropane
M-xylene
Xylene
O-cresol
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

antimicrobial agent (PMC11504735 )?

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	0.0036 g/L	ALOGPS
logP	4.98	ALOGPS
logP	6.1	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.49	ChemAxon
pKa (Strongest Basic)	-5.4	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	99.44 m³·mol⁻¹	ChemAxon
Polarizability	33.65 Å³	ChemAxon
Number of Rings	2	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	splash10-000i-0090000000-91a8634093db4d980a80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0290000000-cd274b266c757377dd40	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ti-1980000000-87e9b294f649c2bb18d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-546dc1be94ddd524d658	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-ba139b7d3c96e9a73ca5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-060r-0960000000-a767335358dbab6e1772	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2283.0 Log mg/kg [1300:4100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000491		Industrial manufacturing & chemical processing	Not Available
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000497	Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.	Building & Construction	PubChem
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000513	Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000520	Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000527	Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.	Electrical & Electronic Equipment	PubChem
CEDs000529	Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000551	Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000571	Coins?Coins can serve as a source of synthetic chemical contamination due to their production processes and the materials used in their composition.	Household items	PubChem
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	PubChem
CEDs000652	Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.	Textiles, leather & furnishings	PubChem
CEDs000654	Sleeve Links?Sleeve links are components typically used in the manufacturing of garments and accessories, particularly in the production of high-quality clothing items.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000689	Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.	Building & Construction	PubChem
CEDs000692	Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000707	Books?Books can be a source of synthetic chemical contamination due to the use of various chemicals in their production and preservation processes.	Paper, pulp & fiber products	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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)	Prediction Confidence Score 0.435 Applicability Domain 0.435 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.565 Statistical Significance 9.00e-05 Supporting Reference Compounds 15 E-value 0.700643
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.435 Statistical Significance 0.0384 Supporting Reference Compounds 174 E-value 298.941
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.435 Statistical Significance 0.03 Supporting Reference Compounds 146 E-value 233.314
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX12	P18054	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.565 Statistical Significance 0.0044 Supporting Reference Compounds 31 E-value 34.3315
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P16050	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.565 Statistical Significance 0.0076 Supporting Reference Compounds 46 E-value 59.2433
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.435 Statistical Significance 0.0069 Supporting Reference Compounds 47 E-value 53.4046
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.4 Statistical Significance 0.1676 Supporting Reference Compounds 472 E-value 1304.52
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.435 Statistical Significance 0.0466 Supporting Reference Compounds 201 E-value 362.622
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.267 Low confidence Statistical Significance 0.0688 Supporting Reference Compounds 136 E-value 535.992
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.257 Low confidence Statistical Significance 0.0346 Supporting Reference Compounds 78 E-value 269.125
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.435 Statistical Significance 0.2111 Supporting Reference Compounds 536 E-value 1643.32
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.435 Statistical Significance 0.0469 Supporting Reference Compounds 102 E-value 365.191
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.257 Low confidence Statistical Significance 0.0226 Supporting Reference Compounds 43 E-value 175.939
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.32 Statistical Significance 0.3875 Supporting Reference Compounds 686 E-value 3016.81
Click to view 3D structure	Glutathione reductase	P41921	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.258 Low confidence Statistical Significance 2.90e-04 Supporting Reference Compounds 2 E-value 2.25763
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.297 Low confidence Statistical Significance 0.0313 Supporting Reference Compounds 55 E-value 243.512
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.333 Statistical Significance 0.1826 Supporting Reference Compounds 128 E-value 1421.76
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.435 Statistical Significance 0.661 Supporting Reference Compounds 1157 E-value 5145.99
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.225 Low confidence Statistical Significance 0.0066 Supporting Reference Compounds 1 E-value 51.0691
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.435 Statistical Significance 0.5993 Supporting Reference Compounds 906 E-value 4665.27
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.435 Statistical Significance 0.5839 Supporting Reference Compounds 742 E-value 4545.54
Click to view 3D structure	Vacuolar aminopeptidase 1	P14904	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 11.2881
Click to view 3D structure	L-lactate dehydrogenase B chain	P16125	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.243 Low confidence Statistical Significance 0.291 Supporting Reference Compounds 201 E-value 2265.49