2-Propenoic acid, 2-methyl-, 1,1'-[(1-methylethylidene)bis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)]] ester (CHEM010403)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:21:58 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010403
Identification
Common Name2-Propenoic acid, 2-methyl-, 1,1'-[(1-methylethylidene)bis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)]] ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis-gmaKegg
2,2-Bis[4-(2-hydroxy-3-methacryloxypropoxy)phenyl]propaneKegg
Bisphenol a diglycidyl methacrylateKegg
Bisphenol a diglycidyl methacrylic acidGenerator
2-Hydroxy-3-{4-[2-(4-{2-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propoxy}phenyl)propan-2-yl]phenoxy}propyl 2-methylprop-2-enoic acidGenerator
[2-Hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoic acidGenerator
2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) ester, homopolymerMeSH
AdapticMeSH
Bis gmaMeSH
Bis gma polymerMeSH
Bis gma resinMeSH
Bis(phenol a-glycidyl methacrylate)MeSH
Bis(phenol a-glycidyl methacrylate), homopolymerMeSH
Bis(phenol a-glycydyl methacrylate)MeSH
Bis-gma polymerMeSH
Bis-gma polymersMeSH
Bis-gma resinMeSH
Bis-gma resinsMeSH
Bisphenol a glycidyl methacrylateMeSH
Bisphenol a glycidyl methacrylate homopolymerMeSH
Bisphenol a glycidyl methacrylate polymerMeSH
Bisphenol a-glycidyl methacrylateMeSH
Bisphenol a-glycidyl methacrylate homopolymerMeSH
Bisphenol a-glycidyl methacrylate polymerMeSH
Bond, concise enamelMeSH
Composite resin, conciseMeSH
Composite resin, concludeMeSH
Composite resins, conciseMeSH
Concise composite resinMeSH
Concise composite resinsMeSH
Concise enamel bondMeSH
Concise enamel bond systemMeSH
Concise resinMeSH
Concise resinsMeSH
Concise white sealantMeSH
Conclude composite resinMeSH
Conclude resinMeSH
DeltonMeSH
Enamel bond, conciseMeSH
Epoxylite 9075MeSH
Epoxylite-9075MeSH
Epoxylite9075MeSH
Kerr pit and fissure sealantMeSH
Kerr sealerMeSH
Methacrylate, bisphenol a-glycidylMeSH
Nuva sealMeSH
Nuva-sealMeSH
NuvaSealMeSH
Opaque, panaviaMeSH
Panavia opaqueMeSH
Poly(bis-gma)MeSH
Polymer, bis-gmaMeSH
Polymers, bis-gmaMeSH
Resin, bis-gmaMeSH
Resin, conciseMeSH
Resin, concise compositeMeSH
Resin, concludeMeSH
Resin, conclude compositeMeSH
Resins, bis-gmaMeSH
Resins, conciseMeSH
Resins, concise compositeMeSH
RetroplastMeSH
SiluxMeSH
Chemical FormulaC29H36O8
Average Molecular Mass512.599 g/mol
Monoisotopic Mass512.241 g/mol
CAS Registry Number1565-94-2
IUPAC Name2-hydroxy-3-{4-[2-(4-{2-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propoxy}phenyl)propan-2-yl]phenoxy}propyl 2-methylprop-2-enoate
Traditional Namedelton
SMILESCC(=C)C(=O)OCC(O)COC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC(O)COC(=O)C(C)=C)C=C1
InChI IdentifierInChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3
InChI KeyAMFGWXWBFGVCKG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP4.41ALOGPS
logP5.35ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.34ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity149.06 m³·mol⁻¹ChemAxon
Polarizability56.13 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3103790000-6875160b7843a65a5545Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-8414910000-aa3d265bc168d2a1796fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9422000000-23f1a06ae0a5ddc59bb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01p9-9104160000-c356da6f6e8496f5ef66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9033000000-1e826ac0633a7e91c84cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9141000000-ca15b07d5e46c1da783cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fs-2102930000-a9699ae127d60b1e6ea0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9205500000-83ec62e9605fec701324Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9025400000-e2871e993f49ed1276bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9012230000-92780a24d134f1e400b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-5091000000-def510d767acd20a6706Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3090000000-75c8aebd950db7a8f170Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0249239
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 ID14549
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC14511
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available