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Molecule
Octanoic Acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-, Sodium Salt (1:1)
CAS: 335-95-5 · C8HF15NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 335-95-5
- Molecular Formula
- C8HF15NaO2
- Molecular Mass
- 437.05 g/mol
Identifiers
CAS Registry Number
335-95-5
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.[Na]
InChI Key
ORWIEAKWZZIQKG-UHFFFAOYSA-N
InChI
InChI=1S/C8HF15O2.Na/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);
Names and Synonyms
- Octanoic Acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-, Sodium Salt (1:1) Synonym
- Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1) Synonym
- Octanoic acid, pentadecafluoro-, sodium salt Synonym
- Sodium perfluorocaprylate Synonym
- Perfluorooctanoic acid sodium salt Synonym
- Sodium perfluorooctanoate Synonym
- Sodium pentadecafluorooctanoate Synonym
- SPFO Synonym
- FF 61 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.05 g/mol | CAS Common Chemistry |
| 437.054 g/mol | RDKit | |
| 438.062 g/mol | chempirical lib | |
| Canonical SMILES | [Na].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 | CAS Common Chemistry |
| InChI | InChI=1S/C8HF15O2.Na/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); | CAS Common Chemistry |
| InChI Key | InChIKey=ORWIEAKWZZIQKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.0643 | RDKit |
| Molar Refractivity | 49.126799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 436.96347185200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 437.05 g/mol. Edit any field — others recompute live.
