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Methylenebis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) acrylate

PubChem CID
115833
Structure
Methylenebis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) acrylate_small.png
Molecular Formula
Synonyms
  • 64448-68-6
  • Methylenebis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) acrylate
  • Methylenebis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)] acrylate
  • SCHEMBL2127664
  • DTXSID20893572
Molecular Weight
456.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methylenebis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)) acrylate.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-hydroxy-3-[4-[[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C25H28O8/c1-3-24(28)32-16-20(26)14-30-22-9-5-18(6-10-22)13-19-7-11-23(12-8-19)31-15-21(27)17-33-25(29)4-2/h3-12,20-21,26-27H,1-2,13-17H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VAIGCMUJWUZYRJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C=CC(=O)OCC(COC1=CC=C(C=C1)CC2=CC=C(C=C2)OCC(COC(=O)C=C)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H28O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Deprecated CAS

1338578-50-9

2.3.3 European Community (EC) Number

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
456.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
456.17841785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
456.17841785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
112 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
554
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 Endocrine Disruptors

Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
2-Propenoic acid, 1,1'-[methylenebis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)]] ester: ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
Pictograms displayed are for 60% (3 of 5) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (60%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 2 of 5 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 3 of 5 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Skin Sens. 1 (60%)

8 Literature

8.1 Consolidated References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 NORMAN Suspect List Exchange Classification

10.4 EPA DSSTox Classification

10.5 EPA TSCA and CDR Classification

10.6 EPA Substance Registry Services Tree

10.7 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    1,1′-[Methylenebis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)]] di-2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=64448-68-6
  2. ChemIDplus
    2-Propenoic acid, 1,1'-(methylenebis(4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl))) ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0064448686
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    2-Propenoic acid, 1,1'-[methylenebis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)]] ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    Bisphenol F diglycidyl ether diacrylate
    https://comptox.epa.gov/dashboard/DTXSID20893572
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    4,4'-methylenediphenololigomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with acrylic acid
    https://echa.europa.eu/substance-information/-/substanceinfo/100.106.209
    4,4'-methylenediphenololigomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with acrylic acid (EC: 500-770-2)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/11450
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  8. Wikidata
    Bisphenol F diglycidyl ether diacrylate
    https://www.wikidata.org/wiki/Q81982637
  9. PubChem
  10. GHS Classification (UNECE)
  11. EPA Substance Registry Services
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS