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Diethanolamine
CAS: 111-42-2 | C4H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-42-2
Molecular Formula:
C4H11NO2
Molecular Weight:
105.137 g/mol
Names and Synonyms:
Diethanolamine
Bis(2-hydroxyethyl)amine
Di(2-hydroxyethyl)amine
2,2′-Dihydroxydiethylamine
Diethanolamine
2,2′-Iminobis[ethanol]
Ethanol, 2,2′-iminodi-
Ethanol, 2,2′-iminobis-
Tegoamin DEOA
2-[(2-Hydroxyethyl)amino]ethan-1-ol
DEOA
D 5230
2,2′-Azanediylbis(ethanol)
2,2′-Azanediyldiethanol
DEOA LF
Tegoamin DEOA 85
Diethanolamine 80
N,N-Di(2-hydroxyethyl)amine
DEAO-LF
DEA 80
NSC 4959
Dabco DEOA-LF
Niax DEOA-LF
Di(β-hydroxyethyl)amine
Bis(hydroxyethyl)amine
N,N-Bis(2-hydroxyethyl)amine
2-[(2-Hydroxyethyl)amino]ethanol
Diolamine
N,N-Diethanolamine
2,2′-Iminodiethanol
Iminodiethanol
2,2′-Iminodi-1-ethanol
Identifiers:
SMILES:
OCCNCCO
InChI:
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 105.14 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diethanolamine None | Legacy Database |
| cas-boiling-point | 268.8 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCNCCO None | Legacy Database |
| cas-density | 1.0966 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 28 °C None | Legacy Database |
| cas-name | Diethanolamine None | Legacy Database |
| wikipedia-name | Diethanolamine None | Legacy Database |
| LogP | -1.4393999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.137 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.041299999999993 | RDKit |
