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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 Mass:
130.23 g/mol
Names and Synonyms:
Dibutyl Ether
Butane, 1,1′-oxybis-
Butyl ether
1,1′-Oxybis[butane]
Di-n-butyl ether
Dibutyl oxide
n-Butyl ether
Dibutyl ether
Butyl oxide
NSC 8459
n-Bu2O
1-Butoxybutane
Identifiers:
SMILES:
CCCCOCCCC
InChI:
InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
140.2 °C
CAS Common Chemistry
Melting Point
-95.2 °C
CAS Common Chemistry
Density
0.77 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 | 130.23 g/mol | CAS Common Chemistry |
| 130.231 g/mol | RDKit | |
| 130.135765196 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7684 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibutyl_ether | CAS Common Chemistry |
| Boiling Point | 140.2 °C | CAS Common Chemistry |
| Canonical SMILES | O(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DURPTKYDGMDSBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95.2 °C | CAS Common Chemistry |
| Name | Butyl ether | CAS Common Chemistry |
| Dibutyl ether | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.603200000000001 | RDKit |
| Molar Refractivity | 40.635000000000005 | RDKit |
