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Molecule
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
Identifiers
CAS Registry Number
108-56-5
SMILES
CCOC(=O)CC(=O)C(=O)OCC
InChI Key
JDXYSCUOABNLIR-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3
Names and Synonyms
- Diethyl Oxalacetate Common Name
- Butanedioic acid, 2-oxo-, 1,4-diethyl ester Synonym
- Oxalacetic acid, diethyl ester Synonym
- Butanedioic acid, oxo-, diethyl ester Synonym
- Diethyl oxalacetate Synonym
- Oxalacetic ester Synonym
- Diethyl oxaloacetate Synonym
- 2-Oxobutanedioic acid diethyl ester Synonym
- Diethyl oxobutanedioate Synonym
- Diethyl oxosuccinate Synonym
- Diethyl 2-oxosuccinate Synonym
- NSC 68476 Synonym
- Diethyl 2-oxobutanedioate Synonym
- 1,4-Diethyl 2-oxobutanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.17899999999997 g/mol | RDKit | |
| 188.179 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1324 g/cm3 @ 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 |
| 0.0718 | RDKit | |
| Molar Refractivity | 42.890000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 188.068473484 g/mol | RDKit |
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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Quick conversion
MW = 188.18 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O5.
