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Molecule
Butanedioic Acid, 2-Oxo-, 1,4-Diethyl Ester, Ion(1-), Sodium (1:1)
CAS: 40876-98-0 · C8H11NaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40876-98-0
- Molecular Formula
- C8H11NaO5
- Molecular Mass
- 210.16 g/mol
Identifiers
CAS Registry Number
40876-98-0
SMILES
CCOC(=O)[CH-]C(=O)C(=O)OCC.[Na+]
InChI Key
JPTKZRPOIUYFTM-UHFFFAOYSA-N
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
Names and Synonyms
- Butanedioic Acid, 2-Oxo-, 1,4-Diethyl Ester, Ion(1-), Sodium (1:1) Systematic Name
- Butanedioic acid, 2-oxo-, 1,4-diethyl ester, ion(1-), sodium (1:1) Synonym
- Butanedioic acid, oxo-, diethyl ester, ion(1-), sodium Synonym
- Oxalacetic acid diethyl ester sodium salt Synonym
- Diethyl sodiooxalacetate Synonym
- Diethyl sodium oxalacetate Synonym
- Diethyl oxalacetate sodium salt Synonym
- Diethyl 2-hydroxy-2-butenedioate sodium salt Synonym
- Diethyl oxobutanedioate sodium salt Synonym
- Sodium diethyl oxaloacetate Synonym
- Sodium diethyl oxobutanedioate Synonym
- Sodium diethyl oxalacetate Synonym
- 2-(Oxo)succinic acid diethyl ester monosodium salt Synonym
- Sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate Synonym
- Diethyl oxaloacetate sodium salt Synonym
- 1,4-Diethoxy-1,3,4-trioxobutan-2-ide sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.16 g/mol | CAS Common Chemistry |
| 210.16099999999997 g/mol | RDKit | |
| 210.161 g/mol | RDKit | |
| 212.177 g/mol | chempirical lib | |
| 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 |
| -3.11 | RDKit | |
| Molar Refractivity | 42.57300000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 210.050417732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 210.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NaO5.
