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Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate

PubChem CID
22420417
Structure
Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate_small.png
Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate_3D_Structure.png
Molecular Formula
Synonyms
  • 51502-43-3
  • Methyl 3-(heptafluoroisopropoxy)tetrafluoropropionate
  • Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate
  • Methyl perfluoro-5-methyl-4-oxahexanoate
  • methyl 2,2,3,3-tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanoate
Molecular Weight
344.08 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2,2,3,3-tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H3F11O3/c1-20-2(19)3(8,9)7(17,18)21-4(10,5(11,12)13)6(14,15)16/h1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ZIBMBDGKVCYGHR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COC(=O)C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H3F11O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

51502-43-3

2.3.2 DSSTox Substance ID

2.3.3 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
344.08 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
343.99065374 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
343.99065374 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
382
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

3.2 Chemical Classes

3.2.1 PFAS

PFAS -> Other/unspecified
S89 | PRORISKPFAS | List of PFAS Compiled from NORMAN SusDat | DOI:10.5281/zenodo.5769582
PFAS -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Use Classification

PFAS (per- and polyfluoroalkyl substances) -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775

7 Literature

7.1 Consolidated References

8 Classification

8.1 NORMAN Suspect List Exchange Classification

8.2 EPA DSSTox Classification

8.3 PFAS and Fluorinated Organic Compounds in PubChem

8.4 EPA Substance Registry Services Tree

8.5 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. EPA DSSTox
    Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate
    https://comptox.epa.gov/dashboard/DTXSID10625627
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. 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/
    Propanoic acid, 2,2,3,3-tetrafluoro-3-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethoxy]-, methyl ester
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  3. Wikidata
    Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate
    https://www.wikidata.org/wiki/Q82530930
  4. PubChem
  5. EPA Substance Registry Services
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS