Back to Search
N1-Butyl-1,2-Ethanediamine
CAS: 19522-69-1 | C6H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19522-69-1
Molecular Formula:
C6H16N2
Molecular Weight:
116.208 g/mol
Names and Synonyms:
N1-Butyl-1,2-Ethanediamine
(2-Aminoethyl)(butyl)amine
2-Butylaminoethylamine
N-Butylethylenediamine
N1-Butyl-1,2-ethanediamine
1,2-Ethanediamine, N-butyl-
Ethylenediamine, N-butyl-
1,2-Ethanediamine, N1-butyl-
Identifiers:
SMILES:
CCCCNCCN
InChI:
InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.208 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.13134851199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 38.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3347999999999999 | RDKit |
| molecular_mass | 116.21 g/mol | Legacy Database |
| cas-boiling-point | 71 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | NCCNCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DFPGBRPWDZFIPP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N1-Butyl-1,2-ethanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.83209999999999 | RDKit |
