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3-Ethoxypropylamine
CAS: 6291-85-6 | C5H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6291-85-6
Molecular Formula:
C5H13NO
Molecular Weight:
103.16500000000002 g/mol
Names and Synonyms:
3-Ethoxypropylamine
1-Propanamine, 3-ethoxy-
Propylamine, 3-ethoxy-
3-Ethoxy-1-propanamine
3-Ethoxypropylamine
3-Ethoxy-1-propylamine
Propanolamine ethyl ether
3-Ethoxypropanamine
NSC 8162
[3-(Ethyloxy)propyl]amine
Identifiers:
SMILES:
CCOCCCN
InChI:
InChI=1S/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3
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 | 103.17 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 134-136 °C @ Press: 732 Torr None | Legacy Database |
| cas-canonical-smile | O(CC)CCCN None | Legacy Database |
| cas-density | 0.8613 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SOYBEXQHNURCGE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Ethoxypropylamine None | Legacy Database |
| LogP | 0.37170000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.16500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.16439999999999 | RDKit |
