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Molecule
Octadecylammonium Chloride
CAS: 1838-08-0 · C18H40ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1838-08-0
- Molecular Formula
- C18H40ClN
- Molecular Mass
- 305.98 g/mol
Identifiers
CAS Registry Number
1838-08-0
SMILES
CCCCCCCCCCCCCCCCCCN.Cl
InChI Key
RNYJXPUAFDFIQJ-UHFFFAOYSA-N
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
Names and Synonyms
- Octadecylammonium Chloride Common Name
- 1-Octadecanamine, hydrochloride (1:1) Synonym
- Octadecylamine, hydrochloride Synonym
- 1-Octadecanamine, hydrochloride Synonym
- Octadecylammonium chloride Synonym
- Stearylamine hydrochloride Synonym
- Farmin R 86H Synonym
- 1-Aminooctadecane hydrochloride Synonym
- n-Octadecylamine hydrochloride Synonym
- Stearylammonium chloride Synonym
- n-Octadecanylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.98 g/mol | CAS Common Chemistry |
| 305.9779999999999 g/mol | RDKit | |
| 305.978 g/mol | RDKit | |
| 305.975 g/mol | chempirical lib | |
| 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 |
| 6.6284 | RDKit | |
| Molar Refractivity | 95.84840000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 305.28492796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 305.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H40ClN.
