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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 Mass:
144.26 g/mol
Names and Synonyms:
N,N-Diethyl-1,4-Butanediamine
1,4-Butanediamine, N1,N1-diethyl-
1,4-Butanediamine, N,N-diethyl-
N1,N1-Diethyl-1,4-butanediamine
N,N-Diethyl-1,4-butanediamine
N,N-Diethyltetramethylenediamine
4-(Diethylamino)butylamine
N,N-Diethyl-1,4-diaminobutane
4-(N,N-Diethylamino)butylamine
Diethylaminobutylamine
(4-Aminobutyl)diethylamine
N-(4-Aminobutyl)diethylamine
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
Key Properties
Boiling Point
85-86 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
156-158 °C
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.26 g/mol | CAS Common Chemistry |
| 144.262 g/mol | RDKit | |
| 144.16264864 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8331 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 85-86 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | NCCCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JILXUIANNUALRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | N,N-Diethyl-1,4-butanediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | 1.0671 | RDKit |
| Molar Refractivity | 46.076400000000014 | RDKit |
