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Molecule
Tetrabutylammonium Tetrafluoroborate
CAS: 429-42-5 · C16H36BF4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 429-42-5
- Molecular Formula
- C16H36BF4N
- Molecular Mass
- 329.27499999999986 g/mol
Identifiers
CAS Registry Number
429-42-5
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.F[B-](F)(F)F
InChI Key
NNZZSJSQYOFZAM-UHFFFAOYSA-N
InChI
InChI=1S/C16H36N.BF4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)5/h5-16H2,1-4H3;/q+1;-1
Names and Synonyms
- Tetrabutylammonium Tetrafluoroborate Synonym
- 1-Butanaminium, N,N,N-tributyl-, tetrafluoroborate(1-) (1:1) Synonym
- Ammonium, tetrabutyl-, tetrafluoroborate(1-) Synonym
- Tetrabutylammonium tetrafluoroborate Synonym
- 1-Butanaminium, N,N,N-tributyl-, tetrafluoroborate(1-) Synonym
- Borate(1-), tetrafluoro-, tetrabutylammonium Synonym
- Borate(1-), tetrafluoro-, N,N,N-tributyl-1-butanaminium Synonym
- Tetrabutylammonium fluoborate Synonym
- Tetrabutylammonium tetrafluoroborate(1-) Synonym
- Tetra-n-butylammonium tetrafluoroborate Synonym
- Tetrabutylammonium tetrafluoroborane Synonym
- Ammonium tetra-n-butyl tetrafluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.BF4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)5/h5-16H2,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNZZSJSQYOFZAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium tetrafluoroborate | CAS Common Chemistry |
| Molecular Mass | 329.27499999999986 g/mol | RDKit |
| 329.28769343199997 g/mol | RDKit | |
| 329.275 g/mol | RDKit | |
| 329.273 g/mol | chempirical lib | |
| Heavy Atom Count | 22 | 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 | 6.303600000000007 | RDKit |
| 6.3036 | RDKit | |
| Molar Refractivity | 89.54640000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 329.27 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
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MW = 329.27 g/mol. Edit any field — others recompute live.
