Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Diethyl Oxalacetate

Graphical representations:

Diethyl oxalacetate image

View large 3D structure

Molecular Formula: C8 H12 O5

Natural Isotopic Abundance Mass: 188.1778800000

Mono-Isotopic Molecular Masses:

  • C12N14: 188.068473496
  • C13N14: 196.095312198
  • C12N15: 188.068473496
  • C13N15: 196.095312198

InChI String: InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3

isomeric and canonical SMILES: CCOC(=O)CC(=O)C(=O)OCC

IUPAC: IUPAC cas: IUPAC openeye: IUPAC systematic
diethyl 2-oxobutanedioate

IUPAC traditional
2-oxosuccinic acid diethyl ester

PubChem Substance (SID):   85164977   209052
PubChem Compound (CID):   66951
KEGG: Compound ID   n/a
CAS Registry IDs:   108-56-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 203-594-1   NSC 68476

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,