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N-Ethyldiethanolamine
CAS: 139-87-7 | C6H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139-87-7
Molecular Formula:
C6H15NO2
Molecular Weight:
133.191 g/mol
Names and Synonyms:
N-Ethyldiethanolamine
Ethanol, 2,2′-(ethylimino)bis-
Ethanol, 2,2′-(ethylimino)di-
2,2′-(Ethylimino)bis[ethanol]
Ethyldiethanolamine
N-Ethyl-2,2′-iminodiethanol
2,2′-(Ethylimino)diethanol
N-Ethyldiethanolamine
Diethanolethylamine
N,N-Bis(2-hydroxyethyl)ethylamine
Ethylbis(2-hydroxyethyl)amine
N-Ethyl-N,N-diethanolamine
2-[Ethyl(2-hydroxyethyl)amino]ethanol
EDEA
Amino Alcohol MED
2,2′-(Ethylazanediyl)diethanol
2-[Ethyl(2-hydroxyethyl)amino]ethan-1-ol
Identifiers:
SMILES:
CCN(CCO)CCO
InChI:
InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.7 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7071000000000003 | RDKit |
| molecular_mass | 133.19 g/mol | Legacy Database |
| cas-boiling-point | 247 °C None | Legacy Database |
| cas-canonical-smile | OCCN(CC)CCO None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AKNUHUCEWALCOI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -50 °C None | Legacy Database |
| cas-name | N-Ethyldiethanolamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.285599999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.191 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.11027872 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
