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Pyruvic Aldehyde Dimethyl Acetal
CAS: 6342-56-9 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6342-56-9
Molecular Formula:
C5H10O3
Molecular Weight:
118.13199999999999 g/mol
Names and Synonyms:
Pyruvic Aldehyde Dimethyl Acetal
Methylglyoxal 1,1-dimethyl acetal
NSC 50127
Pyruvic aldehyde dimethyl acetal
1,1-Dimethoxyacetone
Dimethoxymethyl methyl ketone
Methylglyoxal dimethyl acetal
Pyruvaldehyde dimethyl acetal
1,1-Dimethoxy-2-propanone
Pyruvaldehyde, 1-(dimethyl acetal)
2-Propanone, 1,1-dimethoxy-
Identifiers:
SMILES:
COC(OC)C(C)=O
InChI:
InChI=1S/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3
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 | 118.13 g/mol | Legacy Database |
| cas-boiling-point | 56-58 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)C(OC)OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ULVSHNOGEVXRDR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pyruvic aldehyde dimethyl acetal None | Legacy Database |
| LogP | 0.19429999999999992 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.486999999999988 | RDKit |
