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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 Mass:
129.25 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
Key Properties
Boiling Point
139.6 °C
CAS Common Chemistry
Melting Point
-73.5 °C
CAS Common Chemistry
Density
0.75 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 | 129.25 g/mol | CAS Common Chemistry |
| 129.24699999999996 g/mol | RDKit | |
| 129.151749608 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.745 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diisobutylamine | CAS Common Chemistry |
| Boiling Point | 139.6 °C | CAS Common Chemistry |
| Canonical SMILES | N(CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJBCRXCAPCODGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73.5 °C | CAS Common Chemistry |
| Name | Diisobutylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.888 | RDKit |
| Molar Refractivity | 42.54570000000001 | RDKit |
