Back to Search
Butanoic Acid, 2,2,3,3,4,4,4-Heptafluoro-, Sodium Salt (1:1)
CAS: 2218-54-4 | C4HF7NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2218-54-4
Molecular Formula:
C4HF7NaO2
Molecular Mass:
237.03 g/mol
Names and Synonyms:
Butanoic Acid, 2,2,3,3,4,4,4-Heptafluoro-, Sodium Salt (1:1)
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, sodium salt (1:1)
Butyric acid, heptafluoro-, sodium salt
Butanoic acid, heptafluoro-, sodium salt
Sodium perfluorobutyrate
Sodium heptafluorobutyrate
Sodium heptafluorobutanoate
Sodium perfluorobutanoate
Heptafluorobutyric acid sodium salt
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)F.[Na]
InChI:
InChI=1S/C4HF7O2.Na/c5-2(6,1(12)13)3(7,8)4(9,10)11;/h(H,12,13);
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 | 237.03 g/mol | CAS Common Chemistry |
| 237.02599999999998 g/mol | RDKit | |
| 236.976246092 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HF7O2.Na/c5-2(6,1(12)13)3(7,8)4(9,10)11;/h(H,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=VATRZIAOBDOSNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5231000000000001 | RDKit |
| Molar Refractivity | 29.338800000000006 | RDKit |
