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Molecule
Diisobutylamine
CAS: 110-96-3 · C8H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-96-3
- Molecular Formula
- C8H19N
- Molecular Mass
- 129.25 g/mol
Identifiers
CAS Registry Number
110-96-3
SMILES
CC(C)CNCC(C)C
InChI Key
NJBCRXCAPCODGX-UHFFFAOYSA-N
InChI
InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3
Names and Synonyms
- Diisobutylamine Synonym
- 1-Propanamine, 2-methyl-N-(2-methylpropyl)- Synonym
- Diisobutylamine Synonym
- 2-Methyl-N-(2-methylpropyl)-1-propanamine Synonym
- N,N-Bis(2-methylpropyl)amine Synonym
- Di-iso-butylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.25 g/mol | CAS Common Chemistry |
| 129.24699999999996 g/mol | RDKit | |
| 129.247 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.745 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.151749608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 129.25 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19N.
