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N1,N1,N3,N3-Tetramethyl-1,3-Butanediamine
CAS: 97-84-7 | C8H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-84-7
Molecular Formula:
C8H20N2
Molecular Weight:
144.26199999999997 g/mol
Names and Synonyms:
N1,N1,N3,N3-Tetramethyl-1,3-Butanediamine
1-N,1-N,3-N,3-N-Tetramethylbutane-1,3-diamine
NSC 35411
N,N,N1,N1-Tetramethyl-1,3-diaminobutane
Tetramethylbutane-1,3-diamine
N,N,N′,N′′-Tetramethylbutane-1,3-diamine
1,3-Bis(dimethylamino)butane
N,N,N′,N′-Tetramethyl-1,3-diaminobutane
N,N,N′,N′-Tetramethyl-1,3-butanediamine
N1,N1,N3,N3-Tetramethyl-1,3-butanediamine
1,3-Butanediamine, N,N,N′,N′-tetramethyl-
1,3-Butanediamine, N1,N1,N3,N3-tetramethyl-
Identifiers:
SMILES:
CC(CCN(C)C)N(C)C
InChI:
InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3
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 | 0.80 g/cm³ | Legacy Database |
| cas-boiling-point | 55-56 °C None | Legacy Database |
| cas-canonical-smile | N(C)(C)CCC(N(C)C)C None | Legacy Database |
| cas-density | 0.802 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H20N2/c1-8(10(4)5)6-7-9(2)3/h8H,6-7H2,1-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AXFVIWBTKYFOCY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 126-127 °C None | Legacy Database |
| cas-name | N1,N1,N3,N3-Tetramethyl-1,3-butanediamine None | Legacy Database |
| LogP | 0.8881999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.26199999999997 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 | 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 | 46.32000000000002 | RDKit |
