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Diisobutylamine
CAS: 110-96-3 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-96-3
Molecular Formula:
C8H19N
Molecular Weight:
129.24699999999996 g/mol
Names and Synonyms:
Diisobutylamine
1-Propanamine, 2-methyl-N-(2-methylpropyl)-
Diisobutylamine
2-Methyl-N-(2-methylpropyl)-1-propanamine
N,N-Bis(2-methylpropyl)amine
Di-iso-butylamine
Identifiers:
SMILES:
CC(C)CNCC(C)C
InChI:
InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3
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 | 129.25 g/mol | Legacy Database |
| density | 0.75 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diisobutylamine None | Legacy Database |
| cas-boiling-point | 139.6 °C None | Legacy Database |
| cas-canonical-smile | N(CC(C)C)CC(C)C None | Legacy Database |
| cas-density | 0.745 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NJBCRXCAPCODGX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -73.5 °C None | Legacy Database |
| cas-name | Diisobutylamine None | Legacy Database |
| wikipedia-name | Diisobutylamine None | Legacy Database |
| LogP | 1.888 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.24699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.151749608 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.54570000000001 | RDKit |
