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Molecule
Diethanolamine Hydrochloride
CAS: 14426-21-2 · C4H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14426-21-2
- Molecular Formula
- C4H12ClNO2
- Molecular Mass
- 141.60 g/mol
Identifiers
CAS Registry Number
14426-21-2
SMILES
Cl.OCCNCCO
InChI Key
VJLOFJZWUDZJBX-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NO2.ClH/c6-3-1-5-2-4-7;/h5-7H,1-4H2;1H
Names and Synonyms
- Diethanolamine Hydrochloride Common Name
- Ethanol, 2,2′-iminobis-, hydrochloride (1:1) Synonym
- Ethanol, 2,2′-iminodi-, hydrochloride Synonym
- Ethanol, 2,2′-iminobis-, hydrochloride Synonym
- Diethanolamine hydrochloride Synonym
- Diethanolamine hydrochloric acid salt Synonym
- Diethanolammonium chloride Synonym
- Di(β-hydroxyethyl)amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.60 g/mol | CAS Common Chemistry |
| 141.59800000000004 g/mol | RDKit | |
| 141.598 g/mol | RDKit | |
| 141.595 g/mol | chempirical lib | |
| 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 |
| 52.49 Ų | RDKit | |
| LogP | -1.0176000000000003 | RDKit |
| -1.0176 | RDKit | |
| Molar Refractivity | 34.2893 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.055656304 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 |
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200 ppm
180
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140
120
100
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40
20
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| 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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Quick conversion
MW = 141.60 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
