1,4-Butanediyl bis(2-methyl-2-propenoate) (CED0175924)

Record Information
Version1.0
Creation Date2016-05-19 03:29:45 UTC
Update Date2026-08-18 19:48:12 UTC
Accession NumberCHEM010892
Identification
Common Name1,4-Butanediyl bis(2-methyl-2-propenoate)
ClassSmall Molecule
Description
1,4-Butanediyl bis(2-methyl-2-propenoate) is an organic compound with the formula C12H18O4 and an average molecular weight of 226.27 g/mol. 1,4-Butanediyl bis(2-methyl-2-propenoate) belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this substance is utilized as a film former and as a monomer. The compound has been identified in 19 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, cores yokes or armatures, electric hearing aids, electric switches, emergency protective devices, and six additional items. Its presence is also recorded in building and construction materials, specifically fencing. In the context of food, food processing, and cookware, it is associated with processing meats, processing fish, and fermentation processes for beer. Additionally, it is found in drinking water and water supply sources. Regarding household cleaning and consumer products, the compound is linked to soap detergents, bleaching agents, and tobacco smoke filters. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,4-BUTANEDIOL dimethacrylic acidGenerator
1,4-BDMAMeSH
Butanediyl dimethacrylateMeSH
1,4-Butanediol dimethacrylateMeSH
Chemical FormulaC12H18O4
Average Molecular Mass226.272 g/mol
Monoisotopic Mass226.121 g/mol
CAS Registry Number2082-81-7
IUPAC Name4-[(2-methylprop-2-enoyl)oxy]butyl 2-methylprop-2-enoate
Traditional Name4-[(2-methylprop-2-enoyl)oxy]butyl 2-methylprop-2-enoate
SMILESCC(=C)C(=O)OCCCCOC(=O)C(C)=C
InChI IdentifierInChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChI KeyXOJWAAUYNWGQAU-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 Solubility0.42 g/LALOGPS
logP2.54ALOGPS
logP3.02ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.38 m³·mol⁻¹ChemAxon
Polarizability25.27 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 Spectrumsplash10-004i-1290000000-32dd55e5fed2f13e1f38Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9830000000-053c0f43cb2ef26c6a75Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9100000000-051ab04f3cab99583a98Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1190000000-bd2aaf5c9fb1feda2be4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9120000000-42160e54c1734648d5ccNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-530993093491fa8e9896Not 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
564.0Log mg/kg[320:1000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
496FencingBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
534Still Video CamerasElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
585Canoes And KayaksMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
604Pest AttractantsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, 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)535.68
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)405.205
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)460.167
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)2.10193
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)1277.04
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)1002.08
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)147.291
Click to view 3D structure2-dehydro-3-deoxyphosphooctonate aldolaseQ9JZ55Neisseria meningitidis serogroup B (strain MC58)Predicted (SEA)3.19182
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)26.9358
Click to view 3D structureEquilibrative nucleoside transporter 2O54699Rattus norvegicusPredicted (SEA)156.633
Click to view 3D structureSqualene monooxygenaseP52020Rattus norvegicusPredicted (SEA)19.2288
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)1136.05
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)25.5345
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)3019.54
Click to view 3D structureFructose-bisphosphate aldolase class IIA0A380PJR2Yersinia pestisPredicted (SEA)2.25763
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)2208.58
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)44.919
Click to view 3D structureFructose-bisphosphate aldolaseQ9URB4Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)3.58106
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)569.156
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)3503.53
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)4999.55
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)151.339
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)235.65
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)3101.36
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseP9WNS3Mycobacterium tuberculosisPredicted (SEA)5.44945
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 ID16387
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References