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1,3-Dioxolane-2-Ethanamine
CAS: 5754-35-8 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5754-35-8
Molecular Formula:
C5H11NO2
Molecular Weight:
117.148 g/mol
Names and Synonyms:
1,3-Dioxolane-2-Ethanamine
2-(1,3-Dioxolan-2-yl)ethan-1-amine
Dioxolane-2-ethanamine
2-(1,3-Dioxolan-2-yl)ethanamine
[2-(Dioxolan-2-yl)ethyl]amine
2-(1,3-Dioxolan-2-yl)ethylamine
3-Aminopropionaldehyde cyclic ethylene acetal
2-(2-Aminoethyl)-1,3-dioxolane
1,3-Dioxolane-2-ethylamine
1,3-Dioxolane-2-ethanamine
Identifiers:
SMILES:
NCCC1OCCO1
InChI:
InChI=1S/C5H11NO2/c6-2-1-5-7-3-4-8-5/h5H,1-4,6H2
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 | 117.15 g/mol | Legacy Database |
| cas-boiling-point | 70-75 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O1CCOC1CCN None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2/c6-2-1-5-7-3-4-8-5/h5H,1-4,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JNAQYWWCTUEVKR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Dioxolane-2-ethanamine None | Legacy Database |
| LogP | -0.29190000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.148 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.078978592 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 | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.36339999999999 | RDKit |
