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N,N-Diethyl-1,4-Butanediamine
CAS: 27431-62-5 | C8H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27431-62-5
Molecular Formula:
C8H20N2
Molecular Weight:
144.262 g/mol
Names and Synonyms:
N,N-Diethyl-1,4-Butanediamine
1,4-Butanediamine N1,N1-diethyl-
N-(4-Aminobutyl)diethylamine
(4-Aminobutyl)diethylamine
Diethylaminobutylamine
4-(N,N-Diethylamino)butylamine
N,N-Diethyl-1,4-diaminobutane
4-(Diethylamino)butylamine
N,N-Diethyltetramethylenediamine
N,N-Diethyl-1,4-butanediamine
N1,N1-Diethyl-1,4-butanediamine
1,4-Butanediamine, N,N-diethyl-
1,4-Butanediamine, N1,N1-diethyl-
Identifiers:
SMILES:
CCN(CC)CCCCN
InChI:
InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.26 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 85-86 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | NCCCCN(CC)CC None | Legacy Database |
| cas-density | 0.8331 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JILXUIANNUALRZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 156-158 °C None | Legacy Database |
| cas-name | N,N-Diethyl-1,4-butanediamine None | Legacy Database |
| LogP | 1.0671 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.262 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.16264864 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.076400000000014 | RDKit |
