BMRB

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

Wikipedia:

Graphical representations:

monoethyl malonate image

Molecular Formula: C5 H8 O4

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)

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

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
3-ethoxy-3-oxopropanoic acid

PUBCHEM iupac TRADITIONAL NAME
3-ethoxy-3-keto-propionic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
3-ethoxy-3-oxo-propanoic acid

PubChem Substance (SID):   85165358   212794   24868159
PubChem Compound (CID):   70615
KEGG: Compound ID   n/a
CAS Registry IDs:   1071-46-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   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.