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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 Mass:
141.60 g/mol
Names and Synonyms:
Diethanolamine Hydrochloride
Ethanol, 2,2′-iminobis-, hydrochloride (1:1)
Ethanol, 2,2′-iminodi-, hydrochloride
Ethanol, 2,2′-iminobis-, hydrochloride
Diethanolamine hydrochloride
Diethanolamine hydrochloric acid salt
Diethanolammonium chloride
Di(β-hydroxyethyl)amine hydrochloride
Identifiers:
SMILES:
Cl.OCCNCCO
InChI:
InChI=1S/C4H11NO2.ClH/c6-3-1-5-2-4-7;/h5-7H,1-4H2;1H
Key Properties
Melting Point
-26 °C
CAS Common Chemistry
Density
1.24 g/cm³
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 | 141.60 g/mol | CAS Common Chemistry |
| 141.59800000000004 g/mol | RDKit | |
| 141.055656304 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.OCCNCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO2.ClH/c6-3-1-5-2-4-7;/h5-7H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VJLOFJZWUDZJBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | Diethanolamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| LogP | -1.0176000000000003 | RDKit |
| Molar Refractivity | 34.2893 | RDKit |
