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3-(Diethylamino)-1,2-Propanediol
CAS: 621-56-7 | C7H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-56-7
Molecular Formula:
C7H17NO2
Molecular Weight:
147.218 g/mol
Names and Synonyms:
3-(Diethylamino)-1,2-Propanediol
1,2-Propanediol, 3-(diethylamino)-
3-(Diethylamino)-1,2-propanediol
1-Diethylamino-2,3-propanediol
NSC 97206
1-(Diethylamino)propan-2,3-diol
3-(Diethylamino)-1,2-propylene glycol
Identifiers:
SMILES:
CCN(CC)CC(O)CO
InChI:
InChI=1S/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.218 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.125928784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
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 | -0.3186000000000001 | RDKit |
| molecular_mass | 147.22 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 130 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)CN(CC)CC None | Legacy Database |
| cas-density | 0.9762 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LTACQVCHVAUOKN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Diethylamino)-1,2-propanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.8806 | RDKit |
