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Dibutyl Ether
CAS: 142-96-1 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-96-1
Molecular Formula:
C8H18O
Molecular Weight:
130.231 g/mol
Names and Synonyms:
Dibutyl Ether
1-Butoxybutane
n-Bu2O
NSC 8459
Butyl oxide
Dibutyl ether
n-Butyl ether
Dibutyl oxide
Di-n-butyl ether
1,1′-Oxybis[butane]
Butyl ether
Butane, 1,1′-oxybis-
Identifiers:
SMILES:
CCCCOCCCC
InChI:
InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
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 | 130.231 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.135765196 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 | 0 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 | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.603200000000001 | RDKit |
| molecular_mass | 130.23 g/mol | Legacy Database |
| density | 0.77 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dibutyl_ether None | Legacy Database |
| cas-boiling-point | 140.2 °C None | Legacy Database |
| cas-canonical-smile | O(CCCC)CCCC None | Legacy Database |
| cas-density | 0.7684 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DURPTKYDGMDSBL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -95.2 °C None | Legacy Database |
| cas-name | Butyl ether None | Legacy Database |
| wikipedia-name | Dibutyl ether None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.635000000000005 | RDKit |
