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Molecule
Butanoic Acid, 2,2,3,3,4,4,4-Heptafluoro-, Sodium Salt (1:1)
CAS: 2218-54-4 · C4HF7NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2218-54-4
- Molecular Formula
- C4HF7NaO2
- Molecular Mass
- 237.03 g/mol
Identifiers
CAS Registry Number
2218-54-4
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)F.[Na]
InChI Key
VATRZIAOBDOSNN-UHFFFAOYSA-N
InChI
InChI=1S/C4HF7O2.Na/c5-2(6,1(12)13)3(7,8)4(9,10)11;/h(H,12,13);
Names and Synonyms
- Butanoic Acid, 2,2,3,3,4,4,4-Heptafluoro-, Sodium Salt (1:1) Systematic Name
- Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, sodium salt (1:1) Synonym
- Butyric acid, heptafluoro-, sodium salt Synonym
- Butanoic acid, heptafluoro-, sodium salt Synonym
- Sodium perfluorobutyrate Synonym
- Sodium heptafluorobutyrate Synonym
- Sodium heptafluorobutanoate Synonym
- Sodium perfluorobutanoate Synonym
- Heptafluorobutyric acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.03 g/mol | CAS Common Chemistry |
| 237.02599999999998 g/mol | RDKit | |
| 237.026 g/mol | RDKit | |
| 238.034 g/mol | chempirical lib | |
| 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 |
| 1.5231 | RDKit | |
| Molar Refractivity | 29.338800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 236.976246092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 237.03 g/mol. Edit any field — others recompute live.
