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1,1-Diethoxyethane
CAS: 105-57-7 | C6H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-57-7
Molecular Formula:
C6H14O2
Molecular Weight:
118.176 g/mol
Names and Synonyms:
1,1-Diethoxyethane
Ethanal diethyl acetal
Acetaldehyde ethyl acetal
Acetal
Ethane, 1,1-diethoxy-
1,1-Diethoxyethane
Acetaldehyde, diethyl acetal
NSC 7624
Ethylidene diethyl ether
Diethyl acetal
Identifiers:
SMILES:
CCOC(C)OCC
InChI:
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
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 | 118.18 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,1-Diethoxyethane None | Legacy Database |
| cas-boiling-point | -23 °C @ Press: 1.0 Torr None | Legacy Database |
| cas-canonical-smile | O(CC)C(OCC)C None | Legacy Database |
| cas-density | 0.8254 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DHKHKXVYLBGOIT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -100 °C None | Legacy Database |
| cas-name | Diethyl acetal None | Legacy Database |
| wikipedia-name | 1,1-Diethoxyethane None | Legacy Database |
| LogP | 1.4054 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.713999999999984 | RDKit |
