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Molecule
1-Butanamine, N-Butyl-, Tetrafluoroborate(1-) (1:1)
CAS: 12107-76-5 · C8H20BF4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12107-76-5
- Molecular Formula
- C8H20BF4N
- Molecular Mass
- 217.06 g/mol
Identifiers
CAS Registry Number
12107-76-5
SMILES
CCCC[NH2+]CCCC.F[B-](F)(F)F
InChI Key
CAZKFGXFAVXKIF-UHFFFAOYSA-O
InChI
InChI=1S/C8H19N.BF4/c1-3-5-7-9-8-6-4-2;2-1(3,4)5/h9H,3-8H2,1-2H3;/q;-1/p+1
Names and Synonyms
- 1-Butanamine, N-Butyl-, Tetrafluoroborate(1-) (1:1) Synonym
- 1-Butanamine, N-butyl-, tetrafluoroborate(1-) (1:1) Synonym
- Borate(1-), tetrafluoro-, hydrogen, compd. with N-butyl-1-butanamine (1:1) Synonym
- 1-Butanamine, N-butyl-, tetrafluoroborate(1-) Synonym
- Dibutylamine, tetrafluoroborate Synonym
- Dibutylamine, fluoborate Synonym
- Dibutylamine tetrafluoroborate(1-) Synonym
- Dibutylammonium tetrafluoroborate(1-) Synonym
- NSC 221675 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.06 g/mol | CAS Common Chemistry |
| 217.05899999999997 g/mol | RDKit | |
| 217.16249291999998 g/mol | RDKit | |
| 217.059 g/mol | RDKit | |
| Canonical SMILES | [H+].[F-][B+3]([F-])([F-])[F-].N(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N.BF4/c1-3-5-7-9-8-6-4-2;2-1(3,4)5/h9H,3-8H2,1-2H3;/q;-1/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAZKFGXFAVXKIF-UHFFFAOYSA-O | CAS Common Chemistry |
| Melting Point | 212.8 °C | CAS Common Chemistry |
| Name | 1-Butanamine, N-butyl-, tetrafluoroborate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 16.61 Ų | RDKit |
| LogP | 2.45 | RDKit |
| Molar Refractivity | 51.661400000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 217.057 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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.
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MW = 217.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H20BF4N.
