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Diethyl Oxalacetate
CAS: 108-56-5 | C8H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-56-5
Molecular Formula:
C8H12O5
Molecular Mass:
188.18 g/mol
Names and Synonyms:
Diethyl Oxalacetate
Butanedioic acid, 2-oxo-, 1,4-diethyl ester
Oxalacetic acid, diethyl ester
Butanedioic acid, oxo-, diethyl ester
Diethyl oxalacetate
Oxalacetic ester
Diethyl oxaloacetate
2-Oxobutanedioic acid diethyl ester
Diethyl oxobutanedioate
Diethyl oxosuccinate
Diethyl 2-oxosuccinate
NSC 68476
Diethyl 2-oxobutanedioate
1,4-Diethyl 2-oxobutanedioate
Identifiers:
SMILES:
CCOC(=O)CC(=O)C(=O)OCC
InChI:
InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
Key Properties
Boiling Point
132 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.13 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 | 188.18 g/mol | CAS Common Chemistry |
| 188.17899999999997 g/mol | RDKit | |
| 188.068473484 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1324 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDXYSCUOABNLIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Diethyl oxalacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 0.07180000000000009 | RDKit |
| Molar Refractivity | 42.890000000000015 | RDKit |
