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Ethyl Glyoxylate
CAS: 924-44-7 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
924-44-7
Molecular Formula:
C4H6O3
Molecular Mass:
102.09 g/mol
Names and Synonyms:
Ethyl Glyoxylate
Acetic acid, 2-oxo-, ethyl ester
Glyoxylic acid, ethyl ester
Acetic acid, oxo-, ethyl ester
Ethyl glyoxylate
Ethyl oxoacetate
Oxoacetic acid ethyl ester
NSC 49206
Ethyl 2-oxoacetate
Glyoxalic acid ethyl ester
Formyl ethoxy ketone
Identifiers:
SMILES:
CCOC(=O)C=O
InChI:
InChI=1S/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3
Key Properties
Boiling Point
140-143 °C @ Press: 1.5 Torr
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.08899999999998 g/mol | RDKit | |
| 102.031694052 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.094 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 140-143 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBPFRRFGLYGEJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl glyoxylate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | -0.25160000000000005 | RDKit |
| Molar Refractivity | 22.69699999999999 | RDKit |
