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Octyltrimethylammonium Bromide
CAS: 2083-68-3 | C11H26BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2083-68-3
Molecular Formula:
C11H26BrN
Molecular Mass:
252.24 g/mol
Names and Synonyms:
Octyltrimethylammonium Bromide
1-Octanaminium, N,N,N-trimethyl-, bromide (1:1)
Ammonium, trimethyloctyl-, bromide
1-Octanaminium, N,N,N-trimethyl-, bromide
Trimethyloctylammonium bromide
Octyltrimethylammonium bromide
Octalone
N,N,N-Trimethyl-1-octanaminium bromide
n-Octyltrimethylammonium bromide
N-Octyl-N,N,N-trimethylammonium bromide
C 8TAB
TrimethylQUAT?
Identifiers:
SMILES:
CCCCCCCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1
Key Properties
Boiling Point
114 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
198-200 °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 | 252.24 g/mol | CAS Common Chemistry |
| 251.124861932 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | [Br-].CCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XCOHAFVJQZPUKF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 198-200 °C | CAS Common Chemistry |
| Name | Octyltrimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.057100000000001705 | RDKit |
| Molar Refractivity | 56.27540000000005 | RDKit |
