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Dibutylamine
CAS: 111-92-2 | C8H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-92-2
Molecular Formula:
C8H19N
Molecular Weight:
129.24699999999999 g/mol
Names and Synonyms:
Dibutylamine
n-Dibutylamine
N,N-Dibutylamine
N,N-Di-n-butylamine
Di-n-butylamine
N-Butyl-1-butanamine
Dibutylamine
1-Butanamine, N-butyl-
Identifiers:
SMILES:
CCCCNCCCC
InChI:
InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.24699999999999 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 | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1761999999999997 | RDKit |
| molecular_mass | 129.25 g/mol | Legacy Database |
| density | 0.76 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dibutylamine None | Legacy Database |
| cas-boiling-point | 159-160 °C None | Legacy Database |
| cas-canonical-smile | N(CCCC)CCCC None | Legacy Database |
| cas-density | 0.7601 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JQVDAXLFBXTEQA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -60--59 °C None | Legacy Database |
| cas-name | Dibutylamine None | Legacy Database |
| wikipedia-name | Dibutylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.68570000000001 | RDKit |
