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Diglycolamine
CAS: 929-06-6 | C4H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
929-06-6
Molecular Formula:
C4H11NO2
Molecular Weight:
105.13699999999999 g/mol
Names and Synonyms:
Diglycolamine
Ethanol, 2-(2-aminoethoxy)-
2-(2-Aminoethoxy)ethanol
Diglycolamine
β-Hydroxy-β′-aminodiethyl ether
Diethylene glycol monoamine
1-Amino-2-(2-hydroxyethoxy)ethane
2-Amino-2′-hydroxydiethyl ether
Diethylene glycol amine
2-(2-Hydroxyethoxy)ethylamine
β-(β-Hydroxyethoxy)ethylamine
2-(Hydroxyethoxy)ethylamine
2-Aminoethyl 2-hydroxyethyl ether
5-Amino-3-oxapentan-1-ol
5-Hydroxy-3-oxapentylamine
NSC 86108
Diglycolamine Agent
2-(2-Aminoethoxy)ethan-1-ol
O-(2-Hydroxyethyl) ethanolamine
Identifiers:
SMILES:
NCCOCCO
InChI:
InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2
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 | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 221 °C None | Legacy Database |
| cas-canonical-smile | OCCOCCN None | Legacy Database |
| cas-density | 1.0572 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GIAFURWZWWWBQT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Diglycolamine None | Legacy Database |
| LogP | -1.0460000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.13699999999999 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 | 2 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 | 55.480000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.959199999999992 | RDKit |
