Pentadecafluoro(1-13C)octanoic acid
PubChem CID
45075705
Structure
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
Chemical Structure Depiction
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)
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)
SNGREZUHAYWORS-OUBTZVSYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
[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)
C8HF15O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
864071-09-0
- 864071-09-0
- Pentadecafluoro(1-13C)octanoic acid
- Perfluoro-n-octanoic acid-1-13C
- Pentadecafluorooctanoic Acid-13C
- DTXSID70892570
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro(113C)octanoic acid
- Perfluorooctanoic Acid-13C (1-13C); Octanoic-1-13C acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro- (9CI)
- DTXCID001079763
- AKOS025311294
- NS00111362
- Octanoic-1-13c acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-(9ci)
Property Name
Property Value
Reference
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)
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
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.
Same Connectivity Count
Same Parent, Connectivity Count
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 DSSToxPentadecafluoro(1-13C)octanoic acidhttps://comptox.epa.gov/dashboard/DTXSID70892570CompTox 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/Octanoic-1-13C acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro- (9CI)NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- WikidataPentadecafluoro(1-13C)octanoic acidhttps://www.wikidata.org/wiki/Q81982236
- 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
- NCBI
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