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2,2-Diethoxyethanol
CAS: 621-63-6 | C6H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-63-6
Molecular Formula:
C6H14O3
Molecular Weight:
134.175 g/mol
Names and Synonyms:
2,2-Diethoxyethanol
Ethanol, 2,2-diethoxy-
Glycolaldehyde, diethyl acetal
2,2-Diethoxyethanol
Hydroxyacetaldehyde diethyl acetal
2-Hydroxyacetaldehyde diethyl acetal
NSC 9255
Identifiers:
SMILES:
CCOC(CO)OCC
InChI:
InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3
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 | 134.17 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 167 °C None | Legacy Database |
| cas-canonical-smile | OCC(OCC)OCC None | Legacy Database |
| cas-density | 0.984 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IKKUKDZKIIIKJK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2-Diethoxyethanol None | Legacy Database |
| LogP | 0.3778000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.12579999999999 | RDKit |
