2,2-Bis[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl dioctanoate (CED0098861)

Record Information
Version1.0
Creation Date2026-04-04 22:19:01 UTC
Update Date2026-08-31 22:07:43 UTC
SynCED IDCED0098861
Secondary Accession Numbers
  • CHEM083503
Identification
Common Name2,2-Bis[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl dioctanoate
ClassSmall Molecule
Description
2,2-Bis[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl dioctanoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 640.94 g/mol, 2,2-Bis[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl dioctanoate is a heavy molecule. Its chemical formula is C37H68O8. This compound is found in or released from two recorded sources: electrical and electronic equipment (radio transmission systems) and food, food processing and cookware (food contact materials). Exposure to this substance occurs via touch, oral, and inhalation routes.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC37H68O8
Average Molecular Mass640.943 g/mol
Monoisotopic Mass640.491 g/mol
CAS Registry Number3008-50-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI IdentifierInChI=1/C37H68O8/c1-5-9-13-17-21-25-33(38)42-29-37(30-43-34(39)26-22-18-14-10-6-2,31-44-35(40)27-23-19-15-11-7-3)32-45-36(41)28-24-20-16-12-8-4/h5-32H2,1-4H3
InChI KeyCFRNDJFRRKMHTL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5433.0 Log mg/kg [3100:9700]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000233Brushes?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 & cosmeticsPubChem
CEDs000494Food 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 & cookwareNot Available
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000545Food 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 & cookwarePubChem
CEDs000561Perfumes 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 productsPubChem
CEDs000563Soap 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 productsPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential 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 & cosmeticsPubChem
CEDs000615Eye 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 & cosmeticsPubChem
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsPubChem
CEDs000617Lip 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 & cosmeticsPubChem
CEDs000618Lip 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 & cosmeticsPubChem
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000662Yarns 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 & furnishingsPubChem
CEDs000684Cements?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 & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.432
Applicability Domain
0.464
Statistical Significance
0.0014
Supporting Reference Compounds
197
E-value
10.8989
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.432
Applicability Domain
0.464
Statistical Significance
0.0019
Supporting Reference Compounds
127
E-value
15.1027
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.425
Applicability Domain
0.439
Statistical Significance
6.10e-04
Supporting Reference Compounds
40
E-value
4.7488
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.425
Applicability Domain
0.439
Statistical Significance
2.60e-04
Supporting Reference Compounds
21
E-value
2.02408
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.419
Applicability Domain
0.439
Statistical Significance
2.80e-04
Supporting Reference Compounds
31
E-value
2.17978
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.417
Applicability Domain
0.429
Statistical Significance
2.40e-04
Supporting Reference Compounds
30
E-value
1.86838
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.464
Statistical Significance
8.10e-04
Supporting Reference Compounds
21
E-value
6.30579
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.464
Statistical Significance
0.0017
Supporting Reference Compounds
89
E-value
13.0787
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.4
Applicability Domain
0.4
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.396
Applicability Domain
0.452
Statistical Significance
1.40e-04
Supporting Reference Compounds
40
E-value
1.08989
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.394
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.464
Statistical Significance
0.004
Supporting Reference Compounds
192
E-value
31.3732
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.452
Statistical Significance
0.0028
Supporting Reference Compounds
106
E-value
21.7978
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.452
Statistical Significance
7.00e-05
Supporting Reference Compounds
2
E-value
0.544945
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.381
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.464
Statistical Significance
5.60e-04
Supporting Reference Compounds
15
E-value
4.35956
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.452
Statistical Significance
9.50e-04
Supporting Reference Compounds
55
E-value
7.39568
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.464
Statistical Significance
0.0049
Supporting Reference Compounds
149
E-value
38.4575
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.429
Statistical Significance
1.70e-04
Supporting Reference Compounds
9
E-value
1.32344
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.452
Statistical Significance
8.00e-05
Supporting Reference Compounds
4
E-value
0.622794
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.452
Statistical Significance
0.0028
Supporting Reference Compounds
102
E-value
22.1092
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.452
Statistical Significance
1.30e-04
Supporting Reference Compounds
20
E-value
1.01204
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.429
Statistical Significance
1.80e-04
Supporting Reference Compounds
3
E-value
1.40129
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.383
Statistical Significance
3.70e-04
Supporting Reference Compounds
10
E-value
2.88042
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.348
Statistical Significance
5.70e-04
Supporting Reference Compounds
1
E-value
4.43741
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available