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N-Ethylethylenediamine
CAS: 110-72-5 | C4H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-72-5
Molecular Formula:
C4H12N2
Molecular Weight:
88.15400000000001 g/mol
Names and Synonyms:
N-Ethylethylenediamine
Synonym
1,2-Ethanediamine, N1-ethyl-
Synonym
Ethylenediamine, N-ethyl-
Synonym
1,2-Ethanediamine, N-ethyl-
Synonym
N1-Ethyl-1,2-ethanediamine
Synonym
N-Ethylethylenediamine
Synonym
N-Ethyl-1,2-ethanediamine
Synonym
2-(Ethylamino)ethylamine
Synonym
N-Ethyl-1,2-diaminoethane
Synonym
N-(2-Aminoethyl)ethylamine
Synonym
1-Ethylethylenediamine
Synonym
2-(Ethylamino)ethanamine
Synonym
(2-Aminoethyl)(ethyl)amine
Synonym
Identifiers:
SMILES:
CCNCCN
InChI:
InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3
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 | 88.15 g/mol | Legacy Database |
| cas-boiling-point | 129 °C None | Legacy Database |
| cas-canonical-smile | NCCNCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SCZVXVGZMZRGRU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Ethylethylenediamine None | Legacy Database |
| LogP | -0.4454000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.15400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.598099999999995 | RDKit |