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Octadecylammonium Chloride
CAS: 1838-08-0 | C18H40ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1838-08-0
Molecular Formula:
C18H40ClN
Molecular Mass:
305.98 g/mol
Names and Synonyms:
Octadecylammonium Chloride
1-Octadecanamine, hydrochloride (1:1)
Octadecylamine, hydrochloride
1-Octadecanamine, hydrochloride
Octadecylammonium chloride
Stearylamine hydrochloride
Farmin R 86H
1-Aminooctadecane hydrochloride
n-Octadecylamine hydrochloride
Stearylammonium chloride
n-Octadecanylamine hydrochloride
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCN.Cl
InChI:
InChI=1S/C18H39N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-19H2,1H3;1H
Key Properties
Melting Point
162-163 °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 |
| 305.9779999999999 g/mol | RDKit | |
| 305.28492796 g/mol | RDKit | |
| Canonical SMILES | Cl.NCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H39N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-19H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RNYJXPUAFDFIQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | Octadecylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 6.628400000000007 | RDKit |
| Molar Refractivity | 95.84840000000007 | RDKit |
