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Molecule
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
- 257.3149999999999 g/mol
Identifiers
CAS Registry Number
33725-74-5
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.[BH4-]
InChI Key
GMBOFJFPOCGSOI-UHFFFAOYSA-N
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
Names and Synonyms
- Tetrabutylammonium Borohydride Synonym
- 1-Butanaminium, N,N,N-tributyl-, tetrahydroborate(1-) (1:1) Synonym
- 1-Butanaminium, N,N,N-tributyl-, tetrahydroborate(1-) Synonym
- Ammonium, tetrabutyl-, tetrahydroborate(1-) Synonym
- Borate(1-), tetrahydro-, N,N,N-tributyl-1-butanaminium Synonym
- Tetrabutylammonium tetrahydroborate Synonym
- Tetrabutylammonium tetrahydroborate(1-) Synonym
- Tetrabutylammonium borohydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 257.3149999999999 g/mol | RDKit |
| 257.32538067999997 g/mol | RDKit | |
| 257.315 g/mol | RDKit | |
| 257.313 g/mol | chempirical lib | |
| 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 |
| 3.552 | RDKit | |
| Molar Refractivity | 90.69440000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 257.31 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 257.31 g/mol. Edit any field — others recompute live.
