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1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane

PubChem CID
2776387
Structure
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane_small.png
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane_3D_Structure.png
Molecular Formula
Synonyms
  • 169477-62-7
  • Perfluoro-2-trifluoromethyl-4-oxanonane
  • 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane
  • SCHEMBL5704687
  • DTXSID60895671
Molecular Weight
504.06 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9F20O/c10-1(5(17,18)19,6(20,21)22)8(26,27)30-9(28,29)4(15,16)2(11,12)3(13,14)7(23,24)25
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

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

2.2 Molecular Formula

C9F20O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

169477-62-7

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
504.06 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.2
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
21
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
503.9629779 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
503.9629779 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
9.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
604
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)

3.2 Chemical Classes

3.2.1 PFAS

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

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 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Classification

9.1 NORMAN Suspect List Exchange Classification

9.2 EPA DSSTox Classification

9.3 PFAS and Fluorinated Organic Compounds in PubChem

9.4 EPA Substance Registry Services Tree

9.5 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. EPA DSSTox
    1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane
    https://comptox.epa.gov/dashboard/DTXSID60895671
    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/
    Pentane, 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]-
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  3. Wikidata
    1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane
    https://www.wikidata.org/wiki/Q82871957
  4. PubChem
  5. EPA Substance Registry Services
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  7. PATENTSCOPE (WIPO)
  8. NCBI
CONTENTS