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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
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)
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, sodium salt (1:1)
Octanoic acid, pentadecafluoro-, sodium salt
Sodium perfluorocaprylate
Perfluorooctanoic acid sodium salt
Sodium perfluorooctanoate
Sodium pentadecafluorooctanoate
SPFO
FF 61
Identifiers:
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:
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.05 g/mol | CAS Common Chemistry |
| 437.054 g/mol | RDKit | |
| 436.96347185200005 g/mol | RDKit | |
| 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 | RDKit |
