Back to Search
Benzyltributylammonium Chloride
CAS: 23616-79-7 | C19H34ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23616-79-7
Molecular Formula:
C19H34ClN
Molecular Mass:
311.94 g/mol
Names and Synonyms:
Benzyltributylammonium Chloride
Benzenemethanaminium, N,N,N-tributyl-, chloride (1:1)
Ammonium, benzyltributyl-, chloride
Benzenemethanaminium, N,N,N-tributyl-, chloride
Tributylbenzylammonium chloride
Benzyltributylammonium chloride
Tri-n-butylbenzylammonium chloride
Benzyltrin-butylammonium chloride
N,N,N-Tributyl-N-benzylammonium chloride
QBA 444
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C19H34N.ClH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
157 °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 | 311.94 g/mol | CAS Common Chemistry |
| 311.9409999999999 g/mol | RDKit | |
| 311.23797776799995 g/mol | RDKit | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H34N.ClH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJGNLOIQCWLBJR-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Benzyltributylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4077 | RDKit |
| Molar Refractivity | 89.73140000000008 | RDKit |
