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N1,N1,N4,N4-Tetramethyl-2-Butene-1,4-Diamine
CAS: 4559-79-9 | C8H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4559-79-9
Molecular Formula:
C8H18N2
Molecular Weight:
142.24599999999998 g/mol
Names and Synonyms:
N1,N1,N4,N4-Tetramethyl-2-Butene-1,4-Diamine
2-Butene-1,4-diamine N1,N1,N4,N4-tetramethyl-
N,N,N′,N′-Tetramethyl-1,4-diamino-2-butene
1,4-Bis(dimethylamino)-2-butene
N,N,N′,N′-Tetramethyl-2-butene-1,4-diamine
N1,N1,N4,N4-Tetramethyl-2-butene-1,4-diamine
2-Butene-1,4-diamine, N,N,N′,N′-tetramethyl-
2-Butene-1,4-diamine, N1,N1,N4,N4-tetramethyl-
Identifiers:
SMILES:
CN(C)CC=CCN(C)C
InChI:
InChI=1S/C8H18N2/c1-9(2)7-5-6-8-10(3)4/h5-6H,7-8H2,1-4H3
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 | 142.25 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 171-172 °C @ Press: 723 Torr None | Legacy Database |
| cas-canonical-smile | C(=CCN(C)C)CN(C)C None | Legacy Database |
| cas-density | 0.8198 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18N2/c1-9(2)7-5-6-8-10(3)4/h5-6H,7-8H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KUEDAAUECWBMLW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 179-180 °C None | Legacy Database |
| cas-name | N1,N1,N4,N4-Tetramethyl-2-butene-1,4-diamine None | Legacy Database |
| LogP | 0.6658 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.24599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.146998576 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 | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 6.48 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.248000000000026 | RDKit |
