An official website of the United States government

(2-Ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl)) acrylate

PubChem CID
3086211
Structure
(2-Ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl)) acrylate_small.png
Molecular Formula
Synonyms
  • 85412-54-0
  • (2-Ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl)) acrylate
  • [2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propenyl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)] acrylate
  • SCHEMBL1562777
  • DTXSID6072920
Molecular Weight
512.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2-Ethyl-2-((1-oxo-3-((1-oxo-2-propenyl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-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

2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C24H32O12/c1-5-18(25)31-12-9-21(28)34-15-24(8-4,16-35-22(29)10-13-32-19(26)6-2)17-36-23(30)11-14-33-20(27)7-3/h5-7H,1-3,8-17H2,4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCC(COC(=O)CCOC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)CCOC(=O)C=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H32O12
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 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
512.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
512.18937645 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
512.18937645 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
158 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
711
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
0
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)

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

Technique
NEAT
Source of Sample
Polysciences, Inc., Warrington, Pennsylvania
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Raman Spectra

Instrument Name
Bio-Rad FTS 175C with Raman accessory
Technique
FT-Raman
Source of Sample
Polysciences, Inc., Warrington, Pennsylvania
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
2-Propenoic acid, 1,1'-[[2-ethyl-2-[[1-oxo-3-[(1-oxo-2-propen-1-yl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)]] ester: INACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

8 Literature

8.1 Consolidated References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

10 Classification

10.1 ChemIDplus

10.2 EPA DSSTox Classification

10.3 EPA TSCA and CDR Classification

10.4 EPA Substance Registry Services Tree

10.5 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′-[[2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propen-1-yl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)]] di-2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=85412-54-0
  2. ChemIDplus
    2-Propenoic acid, 1,1'-((2-ethyl-2-((1-oxo-3-((1-oxo-2-propen-1-yl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl))) ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0085412540
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    2-Propenoic acid, 1,1'-[[2-ethyl-2-[[1-oxo-3-[(1-oxo-2-propen-1-yl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)]] ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    [2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propenyl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)] acrylate
    https://comptox.epa.gov/dashboard/DTXSID6072920
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. SpectraBase
    beta-ACRYLOXYPROPIONIC ACID ESTER TRIMETHYLOL PROPANE
    https://spectrabase.com/spectrum/IjWuRIcneZT
    beta-ACRYLOXYPROPIONIC ACID ESTER TRIMETHYLOL PROPANE
    https://spectrabase.com/spectrum/BDk3fRbjnUP
  7. Wikidata
    [2-Ethyl-2-[[1-oxo-3-[(1-oxo-2-propenyl)oxy]propoxy]methyl]-1,3-propanediyl]bis[oxy(3-oxo-3,1-propanediyl)] acrylate
    https://www.wikidata.org/wiki/Q82001222
  8. PubChem
  9. EPA Substance Registry Services
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS