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Ethyl Tert-Butyl Ether
CAS: 637-92-3 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-92-3
Molecular Formula:
C6H14O
Molecular Weight:
102.17699999999999 g/mol
Names and Synonyms:
Ethyl Tert-Butyl Ether
NSC 1069
Ethyl tert-butyl ether
1,1-Dimethylethyl ethyl ether
Ethyl 1,1-dimethylethyl ether
Ethyl tert-butyl oxide
tert-Butyl ethyl ether
2-Ethoxy-2-methylpropane
Ether, tert-butyl ethyl
Propane, 2-ethoxy-2-methyl-
Identifiers:
SMILES:
CCOC(C)(C)C
InChI:
InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.18 g/mol | Legacy Database |
| density | 0.74 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_tert-butyl_ether None | Legacy Database |
| cas-boiling-point | 73.1 °C None | Legacy Database |
| cas-canonical-smile | O(CC)C(C)(C)C None | Legacy Database |
| cas-density | 0.7404 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NUMQCACRALPSHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -94 °C None | Legacy Database |
| cas-name | Ethyl tert-butyl ether None | Legacy Database |
| wikipedia-name | Ethyl tert-butyl ether None | Legacy Database |
| LogP | 1.8214000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.17699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.37899999999998 | RDKit |
