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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 Mass:
118.18 g/mol
Names and Synonyms:
1,1-Diethoxyethane
Ethane, 1,1-diethoxy-
Acetaldehyde, diethyl acetal
1,1-Diethoxyethane
Acetal
Diethyl acetal
Ethylidene diethyl ether
Acetaldehyde ethyl acetal
Ethanal diethyl acetal
NSC 7624
Identifiers:
SMILES:
CCOC(C)OCC
InChI:
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
-23 °C @ Press: 1.0 Torr
CAS Common Chemistry
Melting Point
-100 °C
CAS Common Chemistry
Density
0.83 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 | 118.18 g/mol | CAS Common Chemistry |
| 118.176 g/mol | RDKit | |
| 118.099379688 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8254 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1-Diethoxyethane | CAS Common Chemistry |
| Boiling Point | -23 °C @ Press: 1.0 Torr | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHKHKXVYLBGOIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -100 °C | CAS Common Chemistry |
| Name | Diethyl acetal | CAS Common Chemistry |
| 1,1-Diethoxyethane | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.4054 | RDKit |
| Molar Refractivity | 32.713999999999984 | RDKit |
