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Molecule
Pyruvic Aldehyde Dimethyl Acetal
CAS: 6342-56-9 · C5H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6342-56-9
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
6342-56-9
SMILES
COC(OC)C(C)=O
InChI Key
ULVSHNOGEVXRDR-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3
Names and Synonyms
- Pyruvic Aldehyde Dimethyl Acetal Common Name
- 2-Propanone, 1,1-dimethoxy- Synonym
- Pyruvaldehyde, 1-(dimethyl acetal) Synonym
- 1,1-Dimethoxy-2-propanone Synonym
- Pyruvaldehyde dimethyl acetal Synonym
- Methylglyoxal dimethyl acetal Synonym
- Dimethoxymethyl methyl ketone Synonym
- 1,1-Dimethoxyacetone Synonym
- Pyruvic aldehyde dimethyl acetal Synonym
- NSC 50127 Synonym
- Methylglyoxal 1,1-dimethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.132 g/mol | RDKit | |
| Canonical SMILES | O=C(C)C(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULVSHNOGEVXRDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyruvic aldehyde dimethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.19429999999999992 | RDKit |
| 0.1943 | RDKit | |
| Molar Refractivity | 28.486999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.06299418 g/mol | RDKit |
| Boiling Point | 56-58 °C @ 16 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 = 118.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
