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Molecule
Diisopropyl Ether
CAS: 108-20-3 · C6H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-20-3
- Molecular Formula
- C6H14O
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
108-20-3
SMILES
CC(C)OC(C)C
InChI Key
ZAFNJMIOTHYJRJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3
Names and Synonyms
- Diisopropyl Ether Common Name
- Propane, 2,2′-oxybis- Synonym
- Isopropyl ether Synonym
- 2,2′-Oxybis[propane] Synonym
- Diisopropyl ether Synonym
- Diisopropyl oxide Synonym
- 2-Isopropoxypropane Synonym
- Bis(isopropyl) ether Synonym
- Di-1-methylethyl ether Synonym
- 2-(Propan-2-yloxy)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Density | 0.73 g/cm³ | CAS Common Chemistry |
| 0.7258 g/cm3 @ 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 | |
| Molar Refractivity | 31.356999999999978 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 102.18 g/mol; density = 0.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O.
