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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 Mass:
134.17 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
Key Properties
Boiling Point
167 °C
CAS Common Chemistry
Density
0.98 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 | 134.17 g/mol | CAS Common Chemistry |
| 134.175 g/mol | RDKit | |
| 134.094294308 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.984 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IKKUKDZKIIIKJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Diethoxyethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.3778000000000001 | RDKit |
| Molar Refractivity | 34.12579999999999 | RDKit |
