Back to Search
Tetrabutylammonium Chloride
CAS: 1112-67-0 | C16H36ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1112-67-0
Molecular Formula:
C16H36ClN
Molecular Mass:
277.92 g/mol
Names and Synonyms:
Tetrabutylammonium Chloride
1-Butanaminium, N,N,N-tributyl-, chloride (1:1)
Ammonium, tetrabutyl-, chloride
Tetrabutylammonium chloride
1-Butanaminium, N,N,N-tributyl-, chloride
N,N,N-Tributyl-1-butanaminium chloride
Tetra-n-butylammonium chloride
TBAC
TBAC 100
TBACl
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
InChI:
InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
52-54 °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 | 277.92 g/mol | CAS Common Chemistry |
| 277.92399999999986 g/mol | RDKit | |
| 277.253627832 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabutylammonium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NHGXDBSUJJNIRV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 52-54 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium chloride | CAS Common Chemistry |
| 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 | 2.007600000000001 | RDKit |
| Molar Refractivity | 79.36040000000008 | RDKit |
