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Molecule
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
Identifiers
CAS Registry Number
23616-79-7
SMILES
CCCC[N+](CCCC)(CCCC)Cc1ccccc1.[Cl-]
InChI Key
VJGNLOIQCWLBJR-UHFFFAOYSA-M
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
Names and Synonyms
- Benzyltributylammonium Chloride Synonym
- Benzenemethanaminium, N,N,N-tributyl-, chloride (1:1) Synonym
- Ammonium, benzyltributyl-, chloride Synonym
- Benzenemethanaminium, N,N,N-tributyl-, chloride Synonym
- Tributylbenzylammonium chloride Synonym
- Benzyltributylammonium chloride Synonym
- Tri-n-butylbenzylammonium chloride Synonym
- Benzyltrin-butylammonium chloride Synonym
- N,N,N-Tributyl-N-benzylammonium chloride Synonym
- QBA 444 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.94 g/mol | CAS Common Chemistry |
| 311.9409999999999 g/mol | RDKit | |
| 311.941 g/mol | RDKit | |
| 311.938 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 311.23797776799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 311.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H34ClN.
