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Molecule
2,2-Dimethoxyacetaldehyde
CAS: 51673-84-8 · C4H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51673-84-8
- Molecular Formula
- C4H8O3
- Molecular Mass
- 104.11 g/mol
Identifiers
CAS Registry Number
51673-84-8
SMILES
COC(C=O)OC
InChI Key
OGFKTAMJLKHRAZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c1-6-4(3-5)7-2/h3-4H,1-2H3
Names and Synonyms
- 2,2-Dimethoxyacetaldehyde Systematic Name
- Acetaldehyde, 2,2-dimethoxy- Synonym
- Acetaldehyde, dimethoxy- Synonym
- Glyoxal, dimethyl acetal Synonym
- 2,2-Dimethoxyacetaldehyde Synonym
- Dimethoxyacetaldehyde Synonym
- 2,2-Dimethoxyethanal Synonym
- Dimethoxyethanal Synonym
- Highlink DM Synonym
- Glyoxal 1,1-dimethyl acetal Synonym
- Dimethoxyacetaldehdye Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.11 g/mol | CAS Common Chemistry |
| 104.105 g/mol | RDKit | |
| Canonical SMILES | O=CC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c1-6-4(3-5)7-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGFKTAMJLKHRAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethoxyacetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | -0.19579999999999997 | RDKit |
| -0.1958 | RDKit | |
| Molar Refractivity | 23.86999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
| Boiling Point | 58-61 °C @ 39 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 104.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
