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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:21:58 UTC

Update Date

2026-04-17 15:31:31 UTC

Accession Number

CHEM010403

Identification

Common Name

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

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis-gma	Kegg
2,2-Bis[4-(2-hydroxy-3-methacryloxypropoxy)phenyl]propane	Kegg
Bisphenol a diglycidyl methacrylate	Kegg
Bisphenol a diglycidyl methacrylic acid	Generator
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 acid	Generator
[2-Hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoic acid	Generator
2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) ester, homopolymer	MeSH
Adaptic	MeSH
Bis gma	MeSH
Bis gma polymer	MeSH
Bis gma resin	MeSH
Bis(phenol a-glycidyl methacrylate)	MeSH
Bis(phenol a-glycidyl methacrylate), homopolymer	MeSH
Bis(phenol a-glycydyl methacrylate)	MeSH
Bis-gma polymer	MeSH
Bis-gma polymers	MeSH
Bis-gma resin	MeSH
Bis-gma resins	MeSH
Bisphenol a glycidyl methacrylate	MeSH
Bisphenol a glycidyl methacrylate homopolymer	MeSH
Bisphenol a glycidyl methacrylate polymer	MeSH
Bisphenol a-glycidyl methacrylate	MeSH
Bisphenol a-glycidyl methacrylate homopolymer	MeSH
Bisphenol a-glycidyl methacrylate polymer	MeSH
Bond, concise enamel	MeSH
Composite resin, concise	MeSH
Composite resin, conclude	MeSH
Composite resins, concise	MeSH
Concise composite resin	MeSH
Concise composite resins	MeSH
Concise enamel bond	MeSH
Concise enamel bond system	MeSH
Concise resin	MeSH
Concise resins	MeSH
Concise white sealant	MeSH
Conclude composite resin	MeSH
Conclude resin	MeSH
Delton	MeSH
Enamel bond, concise	MeSH
Epoxylite 9075	MeSH
Epoxylite-9075	MeSH
Epoxylite9075	MeSH
Kerr pit and fissure sealant	MeSH
Kerr sealer	MeSH
Methacrylate, bisphenol a-glycidyl	MeSH
Nuva seal	MeSH
Nuva-seal	MeSH
NuvaSeal	MeSH
Opaque, panavia	MeSH
Panavia opaque	MeSH
Poly(bis-gma)	MeSH
Polymer, bis-gma	MeSH
Polymers, bis-gma	MeSH
Resin, bis-gma	MeSH
Resin, concise	MeSH
Resin, concise composite	MeSH
Resin, conclude	MeSH
Resin, conclude composite	MeSH
Resins, bis-gma	MeSH
Resins, concise	MeSH
Resins, concise composite	MeSH
Retroplast	MeSH
Silux	MeSH

Chemical Formula

C₂₉H₃₆O₈

Average Molecular Mass

512.599 g/mol

Monoisotopic Mass

512.241 g/mol

CAS Registry Number

1565-94-2

IUPAC Name

2-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 Name

delton

SMILES

CC(=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 Identifier

InChI=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 Key

AMFGWXWBFGVCKG-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

diarylmethane (CHEBI:34580 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	4.41	ALOGPS
logP	5.35	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	149.06 m³·mol⁻¹	ChemAxon
Polarizability	56.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3103790000-6875160b7843a65a5545	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-8414910000-aa3d265bc168d2a1796f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9422000000-23f1a06ae0a5ddc59bb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-9104160000-c356da6f6e8496f5ef66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9033000000-1e826ac0633a7e91c84c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9141000000-ca15b07d5e46c1da783c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fs-2102930000-a9699ae127d60b1e6ea0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9205500000-83ec62e9605fec701324	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9025400000-e2871e993f49ed1276bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9012230000-92780a24d134f1e400b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-5091000000-def510d767acd20a6706	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3090000000-75c8aebd950db7a8f170	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0249239

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

14549

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C14511

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

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

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