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Molecule
Diethylammonium Chloride
CAS: 660-68-4 · C4H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 660-68-4
- Molecular Formula
- C4H12ClN
- Molecular Mass
- 109.60 g/mol
Identifiers
CAS Registry Number
660-68-4
SMILES
CCNCC.Cl
InChI Key
HDITUCONWLWUJR-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N.ClH/c1-3-5-4-2;/h5H,3-4H2,1-2H3;1H
Names and Synonyms
- Diethylammonium Chloride Synonym
- Ethanamine, N-ethyl-, hydrochloride (1:1) Synonym
- Diethylamine, hydrochloride Synonym
- Ethanamine, N-ethyl-, hydrochloride Synonym
- Diethylammonium chloride Synonym
- N-Ethylethanamine hydrochloride Synonym
- Diethylamine hydrochloride Synonym
- N,N-Diethylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.60 g/mol | CAS Common Chemistry |
| 109.6 g/mol | RDKit | |
| 109.597 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N.ClH/c1-3-5-4-2;/h5H,3-4H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HDITUCONWLWUJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228.5 °C | CAS Common Chemistry |
| Name | Diethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.0375999999999999 | RDKit |
| 1.0376 | RDKit | |
| Molar Refractivity | 31.465699999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 109.06582706399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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60
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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.
External Resources
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MW = 109.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12ClN.
