Back to Search
3-(Dimethylamino)-1,2-Propanediol
CAS: 623-57-4 | C5H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-57-4
Molecular Formula:
C5H13NO2
Molecular Weight:
119.16399999999997 g/mol
Names and Synonyms:
3-(Dimethylamino)-1,2-Propanediol
1,2-Propanediol, 3-(dimethylamino)-
3-(Dimethylamino)-1,2-propanediol
Methicol
1,2-Dihydroxy-3-(dimethylamino)propane
(±)-3-(Dimethylamino)-1,2-propanediol
NSC 8655
Identifiers:
SMILES:
CN(C)CC(O)CO
InChI:
InChI=1S/C5H13NO2/c1-6(2)3-5(8)4-7/h5,7-8H,3-4H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.16 g/mol | Legacy Database |
| cas-boiling-point | 216-220 °C None | Legacy Database |
| cas-canonical-smile | OCC(O)CN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO2/c1-6(2)3-5(8)4-7/h5,7-8H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QCMHUGYTOGXZIW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Dimethylamino)-1,2-propanediol None | Legacy Database |
| LogP | -1.0988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.16399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.7 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.64659999999998 | RDKit |
