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Molecule
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
Identifiers
CAS Registry Number
1112-67-0
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
InChI Key
NHGXDBSUJJNIRV-UHFFFAOYSA-M
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
Names and Synonyms
- Tetrabutylammonium Chloride Common Name
- 1-Butanaminium, N,N,N-tributyl-, chloride (1:1) Synonym
- Ammonium, tetrabutyl-, chloride Synonym
- Tetrabutylammonium chloride Synonym
- 1-Butanaminium, N,N,N-tributyl-, chloride Synonym
- N,N,N-Tributyl-1-butanaminium chloride Synonym
- Tetra-n-butylammonium chloride Synonym
- TBAC Synonym
- TBAC 100 Synonym
- TBACl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.92 g/mol | CAS Common Chemistry |
| 277.92399999999986 g/mol | RDKit | |
| 277.924 g/mol | RDKit | |
| 277.921 g/mol | chempirical lib | |
| 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 |
| 2.0076 | RDKit | |
| Molar Refractivity | 79.36040000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 277.253627832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 277.92 g/mol. Edit any field — others recompute live.
