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Molecule
Tetrabutylammonium Nitrate
CAS: 1941-27-1 · C16H36N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1941-27-1
- Molecular Formula
- C16H36N2O3
- Molecular Mass
- 304.47 g/mol
Identifiers
CAS Registry Number
1941-27-1
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])[O-]
InChI Key
QHOKENWFMZXSEU-UHFFFAOYSA-N
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
Names and Synonyms
- Tetrabutylammonium Nitrate Common Name
- 1-Butanaminium, N,N,N-tributyl-, nitrate (1:1) Synonym
- Ammonium, tetrabutyl-, nitrate Synonym
- 1-Butanaminium, N,N,N-tributyl-, nitrate Synonym
- Tetrabutylammonium nitrate Synonym
- NSC 221165 Synonym
- Tetra-n-butylammonium nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.47 g/mol | CAS Common Chemistry |
| 304.47499999999997 g/mol | RDKit | |
| 304.475 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 |
| 4.7645 | RDKit | |
| 4.9 | chempirical lib | |
| Molar Refractivity | 89.72180000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 304.27259301199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 304.47 g/mol. Edit any field — others recompute live.
