2-Propenoic acid, oxybis(methyl-2,1-ethanediyl) ester (CED0040435)

Record Information
Version1.0
Creation Date2016-05-19 04:03:33 UTC
Update Date2026-08-18 19:48:30 UTC
SynCED IDCED0040435
Secondary Accession Numbers
  • CHEM012873
Identification
Common Name2-Propenoic acid, oxybis(methyl-2,1-ethanediyl) ester
ClassSmall Molecule
Description
2-Propenoic acid, oxybis(methyl-2,1-ethanediyl) ester is an organic compound with the formula C12H18O5 and an average molecular weight of 242.27 g/mol. 2-Propenoic acid, oxybis(methyl-2,1-ethanediyl) ester belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this substance serves as a chemical reaction regulator and as a monomer. It has been detected in two recorded sources: ceilings within building and construction contexts and drinking water and water supply. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-[2-(Prop-2-enoyloxy)propoxy]propan-2-yl prop-2-enoic acidGenerator
Chemical FormulaC12H18O5
Average Molecular Mass242.271 g/mol
Monoisotopic Mass242.115 g/mol
CAS Registry Number57472-68-1
IUPAC Name1-[2-(prop-2-enoyloxy)propoxy]propan-2-yl prop-2-enoate
Traditional Namedipropylene glycol diacrylate
SMILESCC(COCC(C)OC(=O)C=C)OC(=O)C=C
InChI IdentifierInChI=1S/C12H18O5/c1-5-11(13)16-9(3)7-15-8-10(4)17-12(14)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3
InChI KeyRNJVAUBBYGWVBF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Acrylic acid ester
  • Dicarboxylic acid or derivatives
  • Acrylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.96 g/LALOGPS
logP1.79ALOGPS
logP2.44ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity62.03 m³·mol⁻¹ChemAxon
Polarizability25.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0596-6890000000-7b70f010a1eaaf7068aeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9600000000-918b8ae7bfc8b1bfc520Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9300000000-af6af853ad454f0f67ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-7590000000-a449c788b163797088bfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0g73-7920000000-23e7e48067e079835bb9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-9200000000-9e176c6aacfd25418e3eNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2529.0 Log mg/kg [1400:4500]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
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000495Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.Building & ConstructionPubChem
CEDs000511Conductors 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 EquipmentPubChem
CEDs000519Electrodes?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 EquipmentPubChem
CEDs000521Fixed 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 EquipmentPubChem
CEDs000524Hybrid 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 EquipmentPubChem
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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
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
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
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02046Photosensitive ResinIndustrial manufacturing & chemical processingPMC11676147 , PMC10051853
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Succinate-semialdehyde dehydrogenase, mitochondrial structureClick to view 3D structureSuccinate-semialdehyde dehydrogenase, mitochondrialP51649HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.194 Low confidence
Statistical Significance
0.0051
Supporting Reference Compounds
1
E-value
40.0924
Click to view 3D structureArabinose 5-phosphate isomerase KdsDQ5NGP7Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)Predicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.196 Low confidence
Statistical Significance
4.80e-04
Supporting Reference Compounds
2
E-value
3.73676
Click to view 3D structureProtein kinase C alpha typeP04409Bos taurusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
8
E-value
9.41976
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.294 Low confidence
Statistical Significance
0.8506
Supporting Reference Compounds
373
E-value
6621.93
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.184 Low confidence
Statistical Significance
0.012
Supporting Reference Compounds
1
E-value
93.8083
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.294 Low confidence
Statistical Significance
0.7901
Supporting Reference Compounds
297
E-value
6150.94
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.244 Low confidence
Statistical Significance
0.7357
Supporting Reference Compounds
407
E-value
5727.68
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.255 Low confidence
Statistical Significance
0.7896
Supporting Reference Compounds
258
E-value
6147.13
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.179 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
1
E-value
23.0434
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.22 Low confidence
Statistical Significance
0.6761
Supporting Reference Compounds
167
E-value
5263.15
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.244 Low confidence
Statistical Significance
0.8076
Supporting Reference Compounds
472
E-value
6287.34
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.244 Low confidence
Statistical Significance
0.7656
Supporting Reference Compounds
372
E-value
5959.9
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.244 Low confidence
Statistical Significance
0.7441
Supporting Reference Compounds
332
E-value
5792.53
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.244 Low confidence
Statistical Significance
0.5848
Supporting Reference Compounds
172
E-value
4552.86
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.184 Low confidence
Statistical Significance
0.2329
Supporting Reference Compounds
40
E-value
1813.19
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.184 Low confidence
Statistical Significance
0.1014
Supporting Reference Compounds
21
E-value
789.625
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.176 Low confidence
Statistical Significance
0.0038
Supporting Reference Compounds
1
E-value
29.7384
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.294 Low confidence
Statistical Significance
0.6208
Supporting Reference Compounds
109
E-value
4832.8
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.294 Low confidence
Statistical Significance
0.4928
Supporting Reference Compounds
98
E-value
3836.33
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.294 Low confidence
Statistical Significance
0.4306
Supporting Reference Compounds
55
E-value
3352.5
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.244 Low confidence
Statistical Significance
0.4394
Supporting Reference Compounds
84
E-value
3421.08
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.184 Low confidence
Statistical Significance
0.3251
Supporting Reference Compounds
31
E-value
2530.88
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.18 Low confidence
Statistical Significance
0.2692
Supporting Reference Compounds
30
E-value
2095.86
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.244 Low confidence
Statistical Significance
0.7528
Supporting Reference Compounds
242
E-value
5860.8
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.191 Low confidence
Statistical Significance
0.8632
Supporting Reference Compounds
175
E-value
6719.71
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3034434
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available