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Molecule
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
Identifiers
CAS Registry Number
2083-68-3
SMILES
CCCCCCCC[N+](C)(C)C.[Br-]
InChI Key
XCOHAFVJQZPUKF-UHFFFAOYSA-M
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
Names and Synonyms
- Octyltrimethylammonium Bromide Synonym
- 1-Octanaminium, N,N,N-trimethyl-, bromide (1:1) Synonym
- Ammonium, trimethyloctyl-, bromide Synonym
- 1-Octanaminium, N,N,N-trimethyl-, bromide Synonym
- Trimethyloctylammonium bromide Synonym
- Octyltrimethylammonium bromide Synonym
- Octalone Synonym
- N,N,N-Trimethyl-1-octanaminium bromide Synonym
- n-Octyltrimethylammonium bromide Synonym
- N-Octyl-N,N,N-trimethylammonium bromide Synonym
- C 8TAB Synonym
- TrimethylQUAT? Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.24 g/mol | 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 |
| 0.0571 | RDKit | |
| Molar Refractivity | 56.27540000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 251.124861932 g/mol | RDKit |
| Boiling Point | 114 °C @ 5 Torr | CAS Common Chemistry |
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
180
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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 = 252.24 g/mol. Edit any field — others recompute live.
