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Molecule
Triethanolamine Hydrochloride
CAS: 637-39-8 · C6H16ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-39-8
- Molecular Formula
- C6H16ClNO3
- Molecular Mass
- 185.65 g/mol
Identifiers
CAS Registry Number
637-39-8
SMILES
Cl.OCCN(CCO)CCO
InChI Key
HHLJUSLZGFYWKW-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H
Names and Synonyms
- Triethanolamine Hydrochloride Common Name
- Ethanol, 2,2′,2′′-nitrilotris-, hydrochloride (1:1) Synonym
- Ethanol, 2,2′,2′′-nitrilotri-, hydrochloride Synonym
- Ethanol, 2,2′,2′′-nitrilotris-, hydrochloride Synonym
- Triethanolamine hydrochloride Synonym
- Triethanolammonium chloride Synonym
- 2-[Bis(2-hydroxyethyl)amino]ethanol hydrochloride Synonym
- Tris(2-hydroxyethyl)amine hydrochloride Synonym
- Triethanolamine hydrochloric acid salt Synonym
- Tris(2-hydroxyethyl)ammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.65 g/mol | CAS Common Chemistry |
| 185.651 g/mol | RDKit | |
| 185.648 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCCN(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HHLJUSLZGFYWKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Triethanolamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.93000000000001 Ų | RDKit |
| 63.93 Ų | RDKit | |
| 63.7 Ų | chempirical lib | |
| LogP | -1.3128999999999995 | RDKit |
| -1.3129 | RDKit | |
| Molar Refractivity | 44.94540000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 185.081871052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 185.65 g/mol. Edit any field — others recompute live.
