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Butanedioic Acid, 2-Oxo-, 1,4-Diethyl Ester, Ion(1-), Sodium (1:1)
CAS: 52980-17-3 | C8H11NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52980-17-3
Molecular Formula:
C8H11NaO5
Molecular Mass:
210.16 g/mol
Names and Synonyms:
Butanedioic Acid, 2-Oxo-, 1,4-Diethyl Ester, Ion(1-), Sodium (1:1)
Butanedioic acid, 2-oxo-, 1,4-diethyl ester, ion(1-), sodium (1:1)
Butanedioic acid, oxo-, diethyl ester, ion(1-), sodium
Oxalacetic acid diethyl ester sodium salt
Diethyl sodiooxalacetate
Diethyl sodium oxalacetate
Diethyl oxalacetate sodium salt
Diethyl 2-hydroxy-2-butenedioate sodium salt
Diethyl oxobutanedioate sodium salt
Sodium diethyl oxaloacetate
Sodium diethyl oxobutanedioate
Sodium diethyl oxalacetate
2-(Oxo)succinic acid diethyl ester monosodium salt
Sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate
Diethyl oxaloacetate sodium salt
1,4-Diethoxy-1,3,4-trioxobutan-2-ide sodium salt
Identifiers:
SMILES:
CCOC(=O)[CH-]C(=O)C(=O)OCC.[Na+]
InChI:
InChI=1S/C8H11O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5H,3-4H2,1-2H3;/q-1;+1
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 | 210.16 g/mol | CAS Common Chemistry |
| 210.16099999999997 g/mol | RDKit | |
| 210.050417732 g/mol | RDKit | |
| Canonical SMILES | [Na+].O=C(OCC)[CH-]C(=O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5H,3-4H2,1-2H3;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPTKZRPOIUYFTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-oxo-, 1,4-diethyl ester, ion(1-), sodium (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | -3.110009999999998 | RDKit |
| Molar Refractivity | 42.57300000000002 | RDKit |
