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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Diethyl Oxalacetate
Diethyl_oxalacetate synonyms
Butanedioic acid, oxo-, diethyl ester (9CI); Diethyl oxaloacetate; Ethyl oxalacetate; Oxalacetic acid, diethyl ester (8CI)
Graphical representations:
View large 3D structure
Molecular Formula: C8H12O5
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
IUPAC: diethyl 2-oxobutanedioate
PubChem Compound (CID): 66951CAS Registry number: 108-56-5
EINECS: 203-594-1
NSC: 68476
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (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, https://www.nature.com/articles/sdata201773)