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Molecule
Tetraoctylammonium Bromide
CAS: 14866-33-2 · C32H68BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14866-33-2
- Molecular Formula
- C32H68BrN
- Molecular Mass
- 546.81 g/mol
Identifiers
CAS Registry Number
14866-33-2
SMILES
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChI Key
QBVXKDJEZKEASM-UHFFFAOYSA-M
InChI
InChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Tetraoctylammonium Bromide Common Name
- 1-Octanaminium, N,N,N-trioctyl-, bromide (1:1) Synonym
- Ammonium, tetraoctyl-, bromide Synonym
- 1-Octanaminium, N,N,N-trioctyl-, bromide Synonym
- Tetraoctylammonium bromide Synonym
- Tetra(n-octyl)ammonium bromide Synonym
- TOAB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.81 g/mol | CAS Common Chemistry |
| 546.8070000000005 g/mol | RDKit | |
| 546.807 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetraoctylammonium_bromide | CAS Common Chemistry |
| Canonical SMILES | [Br-].CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QBVXKDJEZKEASM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Tetraoctylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.249200000000007 | RDKit |
| 8.2492 | RDKit | |
| Molar Refractivity | 153.2323999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 545.4535132760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 546.81 g/mol. Edit any field — others recompute live.
