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Molecule
Tetrabutylammonium Bromide
CAS: 1643-19-2 · C16H36BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1643-19-2
- Molecular Formula
- C16H36BrN
- Molecular Mass
- 322.37 g/mol
Identifiers
CAS Registry Number
1643-19-2
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChI Key
JRMUNVKIHCOMHV-UHFFFAOYSA-M
InChI
InChI=1S/C16H36N.BrH/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 Bromide Common Name
- 1-Butanaminium, N,N,N-tributyl-, bromide (1:1) Synonym
- Ammonium, tetrabutyl-, bromide Synonym
- Tetrabutylammonium bromide Synonym
- 1-Butanaminium, N,N,N-tributyl-, bromide Synonym
- Tetra-n-butylammonium bromide Synonym
- AP 6G Synonym
- TBAB Synonym
- Aliquat 100 Synonym
- Actiron 43-65 Synonym
- Mastermix MB 4988 Synonym
- TBAB 50A Synonym
- TBABr Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.37 g/mol | CAS Common Chemistry |
| 322.3749999999999 g/mol | RDKit | |
| 322.375 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabutylammonium_bromide | CAS Common Chemistry |
| Canonical SMILES | [Br-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.BrH/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=JRMUNVKIHCOMHV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium bromide | 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 | 321.203112252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 322.37 g/mol. Edit any field — others recompute live.
