1,4-Cyclohexanedimethanol, dibenzoate (CED0043570)

Record Information

Version

1.0

Creation Date

2016-05-19 03:47:55 UTC

Update Date

2026-08-21 22:16:56 UTC

SynCED ID

CED0043570

Secondary Accession Numbers

CHEM011983

Identification

Common Name

1,4-Cyclohexanedimethanol, dibenzoate

Class

Small Molecule

Description

1,4-Cyclohexanedimethanol, dibenzoate is an organic compound with the formula C22H24O4 and an average molecular weight of 352.40 g/mol. 1,4-Cyclohexanedimethanol, dibenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, this compound is utilized as a plasticizer and as an adhesion/cohesion promoter.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Cyclohexanedimethanol, dibenzoic acid	Generator

Chemical Formula

C₂₂H₂₄O₄

Average Molecular Mass

352.400 g/mol

Monoisotopic Mass

352.167 g/mol

CAS Registry Number

35541-81-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1CC(CCC1COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3

InChI Identifier

InChI=1S/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2

InChI Key

CVPZXHCZKMFVOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6873.0 Log mg/kg [3900:12000]	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
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
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
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
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	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
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
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	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
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
CEDs000705	Bookbinding?Bookbinding involves the use of various synthetic chemicals, including adhesives, inks, and coatings, which can contribute to environmental contamination.	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

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	Prostacyclin receptor	P43119	Humans	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.417 Statistical Significance 5.20e-04 Supporting Reference Compounds 63 E-value 4.04816
Click to view 3D structure	Acetylcholine-binding protein	P58154	Lymnaea stagnalis	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.415 Statistical Significance 4.50e-04 Supporting Reference Compounds 20 E-value 3.50322
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.415 Statistical Significance 0.0085 Supporting Reference Compounds 203 E-value 66.5611
Click to view 3D structure	Prostaglandin D2 receptor	Q13258	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.417 Statistical Significance 0.0016 Supporting Reference Compounds 81 E-value 12.6116
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.365 Statistical Significance 0.0207 Supporting Reference Compounds 297 E-value 161.381
Click to view 3D structure	Prostacyclin receptor	P43253	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.417 Statistical Significance 1.40e-04 Supporting Reference Compounds 7 E-value 1.08989
Click to view 3D structure	5-hydroxytryptamine receptor 4	O70528	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.385 Statistical Significance 0.0043 Supporting Reference Compounds 94 E-value 33.553
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.365 Statistical Significance 0.1168 Supporting Reference Compounds 1498 E-value 909.435
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.361 Statistical Significance 0.0242 Supporting Reference Compounds 332 E-value 188.784
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.346 Statistical Significance 0.0221 Supporting Reference Compounds 385 E-value 171.969
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.346 Statistical Significance 0.0131 Supporting Reference Compounds 266 E-value 102.06
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.346 Statistical Significance 0.015 Supporting Reference Compounds 310 E-value 116.852
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.379 Statistical Significance 7.30e-04 Supporting Reference Compounds 40 E-value 5.68299
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.346 Statistical Significance 0.0168 Supporting Reference Compounds 297 E-value 130.553
Click to view 3D structure	Prolyl endopeptidase	P27028	Elizabethkingia meningoseptica	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.308 Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 12.0666
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P43115	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.417 Statistical Significance 0.0039 Supporting Reference Compounds 102 E-value 30.5947
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	P43116	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.417 Statistical Significance 0.0032 Supporting Reference Compounds 95 E-value 24.7561
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.379 Statistical Significance 0.0025 Supporting Reference Compounds 55 E-value 19.5402
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.306 Statistical Significance 0.0058 Supporting Reference Compounds 109 E-value 44.919
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.306 Statistical Significance 0.0044 Supporting Reference Compounds 98 E-value 34.3315
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.306 Statistical Significance 0.0017 Supporting Reference Compounds 55 E-value 13.1565
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P35408	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.417 Statistical Significance 0.0041 Supporting Reference Compounds 92 E-value 31.8403
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.375 Statistical Significance 0.0098 Supporting Reference Compounds 77 E-value 75.9808
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.365 Statistical Significance 0.0102 Supporting Reference Compounds 112 E-value 79.1727
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.306 Statistical Significance 0.027 Supporting Reference Compounds 373 E-value 210.193