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2,2-Dimethoxyethanol
CAS: 30934-97-5 | C4H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30934-97-5
Molecular Formula:
C4H10O3
Molecular Weight:
106.121 g/mol
Names and Synonyms:
2,2-Dimethoxyethanol
Ethanol, 2,2-dimethoxy-
Glycolaldehyde, dimethyl acetal
2,2-Dimethoxyethanol
Hydroxyacetaldehyde dimethyl acetal
2,2-Dimethoxyethan-1-ol
Identifiers:
SMILES:
COC(CO)OC
InChI:
InChI=1S/C4H10O3/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3
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 | 106.12 g/mol | Legacy Database |
| cas-boiling-point | 58-60 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | OCC(OC)OC None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O3/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NYPNCQTUZYWFGG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2-Dimethoxyethanol None | Legacy Database |
| LogP | -0.4024000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 24.89179999999999 | RDKit |
