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Tetrabutylammonium Nitrate
CAS: 1941-27-1 | C16H36N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1941-27-1
Molecular Formula:
C16H36N2O3
Molecular Mass:
304.47 g/mol
Names and Synonyms:
Tetrabutylammonium Nitrate
1-Butanaminium, N,N,N-tributyl-, nitrate (1:1)
Ammonium, tetrabutyl-, nitrate
1-Butanaminium, N,N,N-tributyl-, nitrate
Tetrabutylammonium nitrate
NSC 221165
Tetra-n-butylammonium nitrate
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])[O-]
InChI:
InChI=1S/C16H36N.NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h5-16H2,1-4H3;/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 | 304.47 g/mol | CAS Common Chemistry |
| 304.47499999999997 g/mol | RDKit | |
| 304.27259301199996 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h5-16H2,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QHOKENWFMZXSEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrabutylammonium nitrate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.2 Ų | RDKit |
| LogP | 4.764500000000004 | RDKit |
| Molar Refractivity | 89.72180000000007 | RDKit |
