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Diethanolamine Hydrochloride
CAS: 14426-21-2 | C4H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14426-21-2
Molecular Formula:
C4H12ClNO2
Molecular Weight:
141.59800000000004 g/mol
Names and Synonyms:
Diethanolamine Hydrochloride
Di(β-hydroxyethyl)amine hydrochloride
Diethanolammonium chloride
Diethanolamine hydrochloric acid salt
Diethanolamine hydrochloride
Ethanol, 2,2′-iminobis-, hydrochloride
Ethanol, 2,2′-iminodi-, hydrochloride
Ethanol, 2,2′-iminobis-, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.OCCNCCO
InChI:
InChI=1S/C4H11NO2.ClH/c6-3-1-5-2-4-7;/h5-7H,1-4H2;1H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.59800000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.055656304 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0176000000000003 | RDKit |
| molecular_mass | 141.60 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| cas-canonical-smile | Cl.OCCNCCO None | Legacy Database |
| cas-density | 1.24 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO2.ClH/c6-3-1-5-2-4-7;/h5-7H,1-4H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=VJLOFJZWUDZJBX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -26 °C None | Legacy Database |
| cas-name | Diethanolamine hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.2893 | RDKit |
