2-Propenoic acid, (1-methyl-1,2-ethanediyl)bis[oxy(methyl-2,1-ethanediyl)] ester (CED0064511)

Record Information
Version1.0
Creation Date2016-05-19 03:53:53 UTC
Update Date2026-08-19 12:42:44 UTC
Accession NumberCHEM012346
Identification
Common Name2-Propenoic acid, (1-methyl-1,2-ethanediyl)bis[oxy(methyl-2,1-ethanediyl)] ester
ClassSmall Molecule
Description
2-Propenoic acid, (1-methyl-1,2-ethanediyl)bis[oxy(methyl-2,1-ethanediyl)] ester is an organic compound with the formula C15H24O6 and an average molecular weight of 300.35 g/mol. 2-Propenoic acid, (1-methyl-1,2-ethanediyl)bis[oxy(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 compound serves several roles, including use as a plasticizer, softener, conditioner, diluent, and as a monomer. It has been identified in seven recorded sources. These sources include household items such as coins, as well as drinking water and water supply systems. It is also found in food contact materials and food processing equipment, and within electrical and electronic equipment, specifically in magnets, communication cables or conductors, antennas, and gas filled discharge tubes with solid cathode. Recorded routes of exposure for this substance include oral intake, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H24O6
Average Molecular Mass300.351 g/mol
Monoisotopic Mass300.157 g/mol
CAS Registry Number42978-66-5
IUPAC Name1-[(1-{[1-(prop-2-enoyloxy)propan-2-yl]oxy}propan-2-yl)oxy]propan-2-yl prop-2-enoate
Traditional Nametripropylene glycol diacrylate
SMILESCC(COC(C)COC(=O)C=C)OCC(C)OC(=O)C=C
InChI IdentifierInChI=1S/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3
InChI KeyLJRSZGKUUZPHEB-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 Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.27ALOGPS
logP2.81ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity77.5 m³·mol⁻¹ChemAxon
Polarizability31.88 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 Spectrumsplash10-0kdi-6694000000-98b44405abab51c377a8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9830000000-83cf810231fdf0d7a7beNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9500000000-060f9c99c1d5bcec3be1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fmj-9450000000-a6f52f2dea2fa60120f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-9410000000-17603ba54ebab85be311Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fmi-9400000000-59ed484fca4f83d05640Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
5898.0Log mg/kg[3300:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
571CoinsHousehold itemsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)4990.45
Click to view 3D structureProtein kinase C alpha typeP04409Bos taurusPredicted (SEA)7.78492
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)6653.15
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)6121.75
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)1404.63
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)618.979
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)1966.0
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)1522.58
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)49.5121
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)5665.48
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)5033.42
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)4047.38
Click to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)3566.2
Succinate-semialdehyde dehydrogenase, mitochondrial structureClick to view 3D structureSuccinate-semialdehyde dehydrogenase, mitochondrialP51649HumansPredicted (SEA)92.0178
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)5303.24
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)6787.44
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)6613.68
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)6276.36
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)6695.81
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)6122.37
Click to view 3D structurePantothenate kinase, putativeQ8ILP4Plasmodium falciparum (isolate 3D7)Predicted (SEA)899.392
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)7438.18
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)7149.36
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7289.26
Click to view 3D structureArabinose 5-phosphate isomerase KdsDQ5NGP7Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)Predicted (SEA)8.56341
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available