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Tetrabutylammonium Perchlorate
CAS: 1923-70-2 | C16H36ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1923-70-2
Molecular Formula:
C16H36ClNO4
Molecular Mass:
341.92 g/mol
Names and Synonyms:
Tetrabutylammonium Perchlorate
1-Butanaminium, N,N,N-tributyl-, perchlorate (1:1)
Ammonium, tetrabutyl-, perchlorate
Tetrabutylammonium perchlorate
1-Butanaminium, N,N,N-tributyl-, perchlorate
Tetra-n-butylammonium perchlorate
TBAP
QAP 01
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.[O-][Cl+3]([O-])([O-])[O-]
InChI:
InChI=1S/C16H36N.ClHO4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)5/h5-16H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
Key Properties
Melting Point
205-206 °C
CAS Common Chemistry
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 | 341.92 g/mol | CAS Common Chemistry |
| 341.91999999999996 g/mol | RDKit | |
| 341.2332863119999 g/mol | RDKit | |
| Canonical SMILES | O=Cl(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.ClHO4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)5/h5-16H2,1-4H3;(H,2,3,4,5)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBLZDCFTQSIIOH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 205-206 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium perchlorate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.24 Ų | RDKit |
| LogP | 0.24760000000000315 | RDKit |
| Molar Refractivity | 79.36040000000008 | RDKit |
