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Molecule
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 Mass
- 106.12 g/mol
Identifiers
CAS Registry Number
30934-97-5
SMILES
COC(CO)OC
InChI Key
NYPNCQTUZYWFGG-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O3/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3
Names and Synonyms
- 2,2-Dimethoxyethanol Synonym
- Ethanol, 2,2-dimethoxy- Synonym
- Glycolaldehyde, dimethyl acetal Synonym
- 2,2-Dimethoxyethanol Synonym
- Hydroxyacetaldehyde dimethyl acetal Synonym
- 2,2-Dimethoxyethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.12 g/mol | CAS Common Chemistry |
| 106.121 g/mol | RDKit | |
| Canonical SMILES | OCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYPNCQTUZYWFGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethoxyethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | -0.4024000000000001 | RDKit |
| -0.4024 | RDKit | |
| Molar Refractivity | 24.89179999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.06299418 g/mol | RDKit |
| Boiling Point | 58-60 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 106.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O3.
