2,2-Dimethylpropane-1,3-diyl bis(2-methylprop-2-enoate) (CED0180241)

Record Information
Version1.0
Creation Date2016-05-22 04:55:54 UTC
Update Date2026-08-19 02:18:27 UTC
Accession NumberCHEM018069
Identification
Common Name2,2-Dimethylpropane-1,3-diyl bis(2-methylprop-2-enoate)
ClassSmall Molecule
Description
2,2-Dimethylpropane-1,3-diyl bis(2-methylprop-2-enoate) is an organic compound with the chemical formula $\text{C}_{13}\text{H}_{20}\text{O}_4$ and an average molecular weight of 240.30 g/mol. 2,2-Dimethylpropane-1,3-diyl bis(2-methylprop-2-enoate) belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this compound serves as a monomer, as well as a softener and conditioner. It is identified in ten recorded sources across several sectors. Within electrical and electronic equipment, it is found in antennas, coils, electric hearing aids, fixed capacitors and their manufacture, and gas filled discharge tubes with solid cathode, among one other source. Its presence is also noted in building and construction materials, specifically fencing. Additionally, it is released from household cleaning and consumer products such as soap detergents and bleaching agents, and is associated with food, food processing, and cookware, specifically in the processing of fish.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC13H20O4
Average Molecular Mass240.299 g/mol
Monoisotopic Mass240.136 g/mol
CAS Registry Number1985-51-9
IUPAC Name2,2-dimethyl-3-[(2-methylprop-2-enoyl)oxy]propyl 2-methylprop-2-enoate
Traditional Nameneopentylglycol dimethacrylate
SMILESCC(=C)C(=O)OCC(C)(C)COC(=O)C(C)=C
InChI IdentifierInChI=1S/C13H20O4/c1-9(2)11(14)16-7-13(5,6)8-17-12(15)10(3)4/h1,3,7-8H2,2,4-6H3
InChI KeyULQMPOIOSDXIGC-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
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • 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 Solubility0.2 g/LALOGPS
logP3.14ALOGPS
logP3.48ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity64.49 m³·mol⁻¹ChemAxon
Polarizability26.3 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 Spectrumsplash10-0006-0090000000-e4b4fe9f03e5c524a1eeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-8090000000-ca55913c906ee2c54179Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-72c835f25e9fee5e7de2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-2b6aa820f711be7abcb2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-48636e65da772b63b007Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000j-9630000000-9992d21fbaa6b3fcb3b2Not 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
8852.0Log mg/kg[5000:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
496FencingBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
551Processing FishFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)3782.15
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)3216.42
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)4241.15
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)3824.65
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)8.01847
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)4376.53
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)1845.73
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)5421.81
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)323.386
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)559.892
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)1545.46
Click to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)4.51525
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)1230.56
Click to view 3D structurePeptidyl-glycine alpha-amidating monooxygenaseP19021HumansPredicted (SEA)1082.03
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7041.85
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)2310.18
Click to view 3D structurePantothenate kinase, putativeQ8ILP4Plasmodium falciparum (isolate 3D7)Predicted (SEA)899.392
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)5589.34
Click to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)4563.37
Click to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)1335.66
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)75.9808
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase NIMA-interacting 4Q9Y237HumansPredicted (SEA)505.241
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)4808.28
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)6926.79
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)6930.53
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 ID16135
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References