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Dioctyldimethylammonium Chloride
CAS: 5538-94-3 | C18H40ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5538-94-3
Molecular Formula:
C18H40ClN
Molecular Mass:
305.98 g/mol
Names and Synonyms:
Dioctyldimethylammonium Chloride
1-Octanaminium, N,N-dimethyl-N-octyl-, chloride (1:1)
KP 20
Ammonium, dimethyldioctyl-, chloride
1-Octanaminium, N,N-dimethyl-N-octyl-, chloride
Dimethyldioctylammonium chloride
RC 5626
Dioctyldimethylammonium chloride
Bardac LF
HOE-S 2617
Dodigen 2617
Swanol CA 3080
Querton 28CL
Pentonium DO 50
Querton 28CL50
Bardac LF 80
LF 80
AQ 208
Bardac LF 18
KP 20 (quaternary compound)
Identifiers:
SMILES:
CCCCCCCC[N+](C)(C)CCCCCCCC.[Cl-]
InChI:
InChI=1S/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
75 °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 | 305.98 g/mol | CAS Common Chemistry |
| 305.97799999999995 g/mol | RDKit | |
| 305.28492795999995 g/mol | RDKit | |
| Canonical SMILES | [Cl-].CCCCCCCC[N+](C)(C)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FARBQUXLIQOIDY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | Dioctyldimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7878000000000016 | RDKit |
| Molar Refractivity | 88.59440000000009 | RDKit |
