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Diisopropyl Ether
CAS: 108-20-3 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-20-3
Molecular Formula:
C6H14O
Molecular Mass:
102.18 g/mol
Names and Synonyms:
Diisopropyl Ether
Propane, 2,2′-oxybis-
Isopropyl ether
2,2′-Oxybis[propane]
Diisopropyl ether
Diisopropyl oxide
2-Isopropoxypropane
Bis(isopropyl) ether
Di-1-methylethyl ether
2-(Propan-2-yloxy)propane
Identifiers:
SMILES:
CC(C)OC(C)C
InChI:
InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
68.5 °C
CAS Common Chemistry
Melting Point
-86.8 °C
CAS Common Chemistry
Density
0.73 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 | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.104465068 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7258 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diisopropyl_ether | CAS Common Chemistry |
| Boiling Point | 68.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAFNJMIOTHYJRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -86.8 °C | CAS Common Chemistry |
| Name | Diisopropyl ether | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.8197999999999999 | RDKit |
| 1.8198 | RDKit | |
| 2.3 | chempirical lib | |
| Molar Refractivity | 31.356999999999978 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
Related Molecules
Other compounds with formula C6H14O
