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Molecule
Ammonium Perfluorooctanoate
CAS: 3825-26-1 · C8H4F15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3825-26-1
- Molecular Formula
- C8H4F15NO2
- Molecular Mass
- 431.09 g/mol
Identifiers
CAS Registry Number
3825-26-1
SMILES
N.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
YOALFLHFSFEMLP-UHFFFAOYSA-N
InChI
InChI=1S/C8HF15O2.H3N/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);1H3
Names and Synonyms
- Ammonium Perfluorooctanoate Synonym
- Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ammonium salt (1:1) Synonym
- Octanoic acid, pentadecafluoro-, ammonium salt Synonym
- Ammonium perfluorocaprylate Synonym
- Ammonium perfluorooctanoate Synonym
- Ammonium pentadecafluorooctanoate Synonym
- Fluorad FC 143 Synonym
- FC 143 Synonym
- Perfluorooctanoic acid ammonium salt Synonym
- DS 101 Synonym
- Unidyne DS 101 Synonym
- FC 1015 Synonym
- FX 1006 Synonym
- CXR 1002 Synonym
- Pentadecafluorooctanoic acid ammonium salt Synonym
- Ammonium perfluorooctoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 431.09 g/mol | CAS Common Chemistry |
| 431.09499999999997 g/mol | RDKit | |
| 431.095 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N | CAS Common Chemistry |
| InChI | InChI=1S/C8HF15O2.H3N/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);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOALFLHFSFEMLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammonium perfluorooctanoate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.3 Ų | RDKit |
| LogP | 4.6071 | RDKit |
| Molar Refractivity | 48.39489999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 431.00025166800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 431.09 g/mol. Edit any field — others recompute live.
