Back to Search
Trioctylmethylammonium Chloride
CAS: 5137-55-3 | C25H54ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5137-55-3
Molecular Formula:
C25H54ClN
Molecular Mass:
404.17 g/mol
Names and Synonyms:
Trioctylmethylammonium Chloride
1-Octanaminium, N-methyl-N,N-dioctyl-, chloride (1:1)
Methyltrioctylammonium chloride
Ammonium, methyltrioctyl-, chloride
1-Octanaminium, N-methyl-N,N-dioctyl-, chloride
Tricaprylmethylammonium chloride
Trioctylmonomethylammonium chloride
Trioctylmethylammonium chloride
Capriquat
Tri-n-octylmethylammonium chloride
TOMAC
Methyltricaprylammonium chloride
TOMAC 75
Aliquat 128
N-Methyl-N,N,N-trioctylammonium chloride
Methyltri-n-octylammonium chloride
A 336
A 336 (catalyst)
Identifiers:
SMILES:
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
InChI:
InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
Key Properties
Density
0.88 g/cm³
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 | 404.17 g/mol | CAS Common Chemistry |
| 404.16700000000026 g/mol | RDKit | |
| 403.394478408 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.884 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XKBGEWXEAPTVCK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Trioctylmethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.518500000000006 | RDKit |
| Molar Refractivity | 120.91340000000012 | RDKit |
