Back to Search
Molecule
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 Mass
- 147.22 g/mol
Identifiers
CAS Registry Number
621-56-7
SMILES
CCN(CC)CC(O)CO
InChI Key
LTACQVCHVAUOKN-UHFFFAOYSA-N
InChI
InChI=1S/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3
Names and Synonyms
- 3-(Diethylamino)-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-(diethylamino)- Synonym
- 3-(Diethylamino)-1,2-propanediol Synonym
- 1-Diethylamino-2,3-propanediol Synonym
- NSC 97206 Synonym
- 1-(Diethylamino)propan-2,3-diol Synonym
- 3-(Diethylamino)-1,2-propylene glycol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.22 g/mol | CAS Common Chemistry |
| 147.218 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9762 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC(O)CN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTACQVCHVAUOKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Diethylamino)-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | -0.3186000000000001 | RDKit |
| -0.3186 | RDKit | |
| Molar Refractivity | 40.8806 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.125928784 g/mol | RDKit |
| Boiling Point | 130 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 147.22 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17NO2.
