Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoate
PubChem CID
22420417
Structure
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
Chemical Structure Depiction
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)
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)
ZIBMBDGKVCYGHR-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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)
C7H3F11O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
51502-43-3
- 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
- DTXSID10625627
- DB-230685
- NS00109182
- Methyl perfluoro-5-methyl-4-oxahexanoate 97+%
- Methyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoro-2-propanyl)oxy]propanoate
Property Name
Property Value
Reference
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)
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
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775
- EPA DSSToxMethyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoatehttps://comptox.epa.gov/dashboard/DTXSID10625627CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Propanoic acid, 2,2,3,3-tetrafluoro-3-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethoxy]-, methyl esterNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- WikidataMethyl 2,2,3,3-tetrafluoro-3-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]propanoatehttps://www.wikidata.org/wiki/Q82530930
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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