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Tetrabutylammonium Borohydride
CAS: 33725-74-5 | C16H40BN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33725-74-5
Molecular Formula:
C16H40BN
Molecular Mass:
257.31 g/mol
Names and Synonyms:
Tetrabutylammonium Borohydride
1-Butanaminium, N,N,N-tributyl-, tetrahydroborate(1-) (1:1)
1-Butanaminium, N,N,N-tributyl-, tetrahydroborate(1-)
Ammonium, tetrabutyl-, tetrahydroborate(1-)
Borate(1-), tetrahydro-, N,N,N-tributyl-1-butanaminium
Tetrabutylammonium tetrahydroborate
Tetrabutylammonium tetrahydroborate(1-)
Tetrabutylammonium borohydride
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.[BH4-]
InChI:
InChI=1S/C16H36N.BH4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H4/q+1;-1
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 | 257.31 g/mol | CAS Common Chemistry |
| 257.3149999999999 g/mol | RDKit | |
| 257.32538067999997 g/mol | RDKit | |
| Canonical SMILES | [H-][B+3]([H-])([H-])[H-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.BH4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H4/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMBOFJFPOCGSOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrabutylammonium borohydride | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.552000000000005 | RDKit |
| Molar Refractivity | 90.69440000000006 | RDKit |
