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3-(Diethylamino)-1-Propanol
CAS: 622-93-5 | C7H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-93-5
Molecular Formula:
C7H17NO
Molecular Weight:
131.21900000000002 g/mol
Names and Synonyms:
3-(Diethylamino)-1-Propanol
1-Propanol, 3-(diethylamino)-
3-(Diethylamino)-1-propanol
N,N-Diethyl-3-amino-1-propanol
N,N-Diethyl-3-hydroxypropylamine
3-(Diethylamino)propyl alcohol
Diethylpropanolamine
3-(N,N-Diethylamino)-1-propanol
NSC 8697
N-(3-Hydroxypropyl)diethylamine
Identifiers:
SMILES:
CCN(CC)CCCO
InChI:
InChI=1S/C7H17NO/c1-3-8(4-2)6-5-7-9/h9H,3-7H2,1-2H3
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 | 131.21900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.131014164 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 23.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7105999999999999 | RDKit |
| molecular_mass | 131.22 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 189.5 °C None | Legacy Database |
| cas-canonical-smile | OCCCN(CC)CC None | Legacy Database |
| cas-density | 0.8600 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H17NO/c1-3-8(4-2)6-5-7-9/h9H,3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WKCYFSZDBICRKL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 73-74 °C None | Legacy Database |
| cas-name | 3-(Diethylamino)-1-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.4908 | RDKit |
