Back to Search
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 Mass:
105.14 g/mol
Names and Synonyms:
Diethanolamine
Ethanol, 2,2′-iminobis-
Ethanol, 2,2′-iminodi-
2,2′-Iminobis[ethanol]
Diethanolamine
2,2′-Dihydroxydiethylamine
Di(2-hydroxyethyl)amine
Bis(2-hydroxyethyl)amine
2,2′-Iminodi-1-ethanol
Iminodiethanol
2,2′-Iminodiethanol
N,N-Diethanolamine
Diolamine
2-[(2-Hydroxyethyl)amino]ethanol
N,N-Bis(2-hydroxyethyl)amine
Bis(hydroxyethyl)amine
Di(β-hydroxyethyl)amine
Niax DEOA-LF
Dabco DEOA-LF
NSC 4959
DEA 80
DEAO-LF
N,N-Di(2-hydroxyethyl)amine
Diethanolamine 80
Tegoamin DEOA 85
DEOA LF
2,2′-Azanediyldiethanol
2,2′-Azanediylbis(ethanol)
D 5230
DEOA
2-[(2-Hydroxyethyl)amino]ethan-1-ol
Tegoamin DEOA
Identifiers:
SMILES:
OCCNCCO
InChI:
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
Key Properties
Boiling Point
268.8 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
28 °C
CAS Common Chemistry
Density
1.10 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 | 105.14 g/mol | CAS Common Chemistry |
| 105.137 g/mol | RDKit | |
| 105.078978592 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0966 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethanolamine | CAS Common Chemistry |
| Boiling Point | 268.8 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCNCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Diethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -1.4393999999999998 | RDKit |
| Molar Refractivity | 27.041299999999993 | RDKit |
