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1-(Diethylamino)-2-Propanol
CAS: 4402-32-8 | C7H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4402-32-8
Molecular Formula:
C7H17NO
Molecular Mass:
131.22 g/mol
Names and Synonyms:
1-(Diethylamino)-2-Propanol
2-Propanol, 1-(diethylamino)-
1-(Diethylamino)-2-propanol
N,N-Diethylisopropanolamine
NSC 6304
2-(Diethylamino)-1-methylethanol
DEA 2P
N,N-Diethyl-2-hydroxypropylamine
2-(Diethylamino)isopropyl alcohol
Identifiers:
SMILES:
CCN(CC)CC(C)O
InChI:
InChI=1S/C7H17NO/c1-4-8(5-2)6-7(3)9/h7,9H,4-6H2,1-3H3
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Density
0.87 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.22 g/mol | CAS Common Chemistry |
| 131.219 g/mol | RDKit | |
| 131.131014164 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8677 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO/c1-4-8(5-2)6-7(3)9/h7,9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHUXAQIVYLDUQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Diethylamino)-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 0.7089999999999999 | RDKit |
| Molar Refractivity | 39.4688 | RDKit |
