An official website of the United States government

Pentadecafluoro(1-13C)octanoic acid

PubChem CID
45075705
Structure
Pentadecafluoro(1-13C)octanoic acid_small.png
Pentadecafluoro(1-13C)octanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 864071-09-0
  • Pentadecafluoro(1-13C)octanoic acid
  • Perfluoro-n-octanoic acid-1-13C
  • Pentadecafluorooctanoic Acid-13C
  • DTXSID70892570
Molecular Weight
415.06 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2010-03-29
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Pentadecafluoro(1-13C)octanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro(113C)octanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)/i1+1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SNGREZUHAYWORS-OUBTZVSYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

[13C](=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8HF15O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

864071-09-0

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
415.06 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
414.9770565 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
414.9770565 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
530
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
1
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 2010.01.29)

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 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

9 Information Sources

CONTENTS