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Molecule
Tetrabutylammonium Hexafluorophosphate
CAS: 3109-63-5 · C16H36F6NP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3109-63-5
- Molecular Formula
- C16H36F6NP
- Molecular Mass
- 387.43 g/mol
Identifiers
CAS Registry Number
3109-63-5
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F
InChI Key
BKBKEFQIOUYLBC-UHFFFAOYSA-N
InChI
InChI=1S/C16H36N.F6P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3,4,5)6/h5-16H2,1-4H3;/q+1;-1
Names and Synonyms
- Tetrabutylammonium Hexafluorophosphate Synonym
- 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) (1:1) Synonym
- Ammonium, tetrabutyl-, hexafluorophosphate(1-) Synonym
- 1-Butanaminium, N,N,N-tributyl-, hexafluorophosphate(1-) Synonym
- Tetrabutylammonium hexafluorophosphate Synonym
- Phosphate(1-), hexafluoro-, tetrabutylammonium Synonym
- Phosphate(1-), hexafluoro-, N,N,N-tributyl-1-butanaminium Synonym
- Tetra-n-butylammonium hexafluorophosphate Synonym
- Tetrabutylammonium hexafluorophosphate(1-) Synonym
- Tetra-n-butylammonium hexaflurophosphate Synonym
- TBAPF6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.43 g/mol | CAS Common Chemistry |
| 387.4329999999998 g/mol | RDKit | |
| 387.433 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabutylammonium_hexafluorophosphate | CAS Common Chemistry |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.F6P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3,4,5)6/h5-16H2,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BKBKEFQIOUYLBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243-246 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium hexafluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.386000000000005 | RDKit |
| 8.386 | RDKit | |
| 9.02 | chempirical lib | |
| Molar Refractivity | 92.92840000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 387.24895610199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 387.43 g/mol. Edit any field — others recompute live.
