Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester (CED0071381)

Record Information

Version

1.0

Creation Date

2016-05-19 03:47:14 UTC

Update Date

2026-08-22 14:05:38 UTC

SynCED ID

CED0071381

Secondary Accession Numbers

CHEM011951

Identification

Common Name

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester

Class

Small Molecule

Description

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 638.90 g/mol, Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester is a heavy molecule. It possesses the chemical formula C40H62O6. In industrial applications, this compound serves as an antioxidant and a heat stabilizer. It has been identified in 12 recorded sources, including food contact materials used in food, food processing, and cookware, as well as household items such as credit card holders. Furthermore, it is found in electrical and electronic equipment, specifically in antennas, auxiliary devices, coils, communication cables or conductors, and discharge lamps, among five other sources. Recorded exposure routes for this substance include inhalation, oral intake, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₆

Average Molecular Mass

638.900 g/mol

Monoisotopic Mass

638.455 g/mol

CAS Registry Number

35074-77-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCCCCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C

InChI Identifier

InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3

InChI Key

ZVVFVKJZNVSANF-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6777.0 Log mg/kg [3800:12000]	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
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	PubChem
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
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
CEDs000507	Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.	Electrical & Electronic Equipment	PubChem
CEDs000508	Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.	Electrical & Electronic Equipment	PubChem
CEDs000510	Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.	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
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	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
CEDs000523	Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.	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
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	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
CEDs000572	Credit Card Holders?Credit card holders are often manufactured using synthetic polymers such as polyvinyl chloride (PVC) and polyurethane, which may contain additives like plasticizers, stabilizers, and flame retardants.	Household items	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
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	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
CEDs000624	Merry Go Rounds?Merry-go-rounds, commonly found in playgrounds and recreational areas, can be a source of synthetic chemical contamination primarily due to the materials used in their construction.	Recreation & sports surfaces	PubChem
CEDs000626	Rocking Horses?Rocking horses, often made from various synthetic materials such as plastics, foams, and treated woods, can be a source of synthetic chemical contamination due to the presence of additives and coatings used in their production.	Recreation & sports surfaces	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
CEDs000634	Buckles?Buckles, commonly used as fasteners in clothing, accessories, and furniture, can be a source of synthetic chemical contamination due to the materials and coatings employed in their production.	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
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	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
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	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
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
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
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	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
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
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	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.362 Statistical Significance 2.10e-04 Supporting Reference Compounds 12 E-value 1.63483
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.298 Low confidence Statistical Significance 0.0085 Supporting Reference Compounds 78 E-value 66.094
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.298 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 43 E-value 27.6365
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.298 Low confidence Statistical Significance 0.0161 Supporting Reference Compounds 136 E-value 125.649
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.286 Low confidence Statistical Significance 0.0434 Supporting Reference Compounds 201 E-value 338.021
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 0.0098 Supporting Reference Compounds 1 E-value 76.6036
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.291 Low confidence Statistical Significance 0.3596 Supporting Reference Compounds 1245 E-value 2799.38
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.291 Low confidence Statistical Significance 0.0816 Supporting Reference Compounds 305 E-value 635.561
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.362 Statistical Significance 0.0357 Supporting Reference Compounds 201 E-value 278.077
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9R1K6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.286 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 8 E-value 12.4559
Click to view 3D structure	Putative P2Y purinoceptor 10	Q8BFU7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.275 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 8 E-value 9.41976
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.263 Low confidence Statistical Significance 0.5375 Supporting Reference Compounds 1538 E-value 4184.32
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.368 Statistical Significance 0.0768 Supporting Reference Compounds 175 E-value 597.804
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.291 Low confidence Statistical Significance 0.3533 Supporting Reference Compounds 825 E-value 2750.72
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.286 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 11 E-value 25.0674
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.291 Low confidence Statistical Significance 0.3438 Supporting Reference Compounds 793 E-value 2676.46
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.368 Statistical Significance 0.0987 Supporting Reference Compounds 200 E-value 768.06
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.291 Low confidence Statistical Significance 0.0318 Supporting Reference Compounds 150 E-value 247.249
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.286 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 10 E-value 14.0907
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.368 Statistical Significance 0.0554 Supporting Reference Compounds 102 E-value 430.973
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.353 Statistical Significance 0.1491 Supporting Reference Compounds 315 E-value 1160.5
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.254 Low confidence Statistical Significance 0.3142 Supporting Reference Compounds 553 E-value 2445.87
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.275 Low confidence Statistical Significance 0.077 Supporting Reference Compounds 182 E-value 599.361
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.254 Low confidence Statistical Significance 0.3088 Supporting Reference Compounds 497 E-value 2403.83
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.368 Statistical Significance 0.0069 Supporting Reference Compounds 29 E-value 53.8717