Biological Magnetic Resonance Data Bank

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

Monoethyl_malonate synonyms

Ethyl hydrogen malonate; mono-Ethyl malonate


Graphical representations:


View large 3D structure

Molecular Formula: C5H8O4

Natural Isotopic Abundance Mass: 132.11462

Mono-Isotopic Molecular Masses:

  • C12N14: 132.0422587452
  • C13N14: 137.0590329342
  • C12N15: 132.0422587452
  • C13N15: 137.0590329342

InChI string: InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)

PubChem Compound (CID): 70615
CAS Registry number: 1071-46-1
Sigma-Aldrich: 445088_ALDRICH
ChemIDplus: 001071461
EINECS: 213-992-7
ChemDB: 6047117
MMCD: cq_10695
MDL: MFCD00020490

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,