BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Ethyl Acetoacetate

Graphical representations:

Ethyl acetoacetate image

Molecular Formula: C6 H10 O3

Natural Isotopic Abundance Mass: 130.1418

Mono-Isotopic Molecular Masses:

  • C12N14: 130.0629941873
  • C13N14: 136.0831232141
  • C12N15: 130.0629941873
  • C13N15: 136.0831232141

InCHi String: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
ethyl 3-oxobutanoate

PUBCHEM iupac TRADITIONAL NAME
3-ketobutyric acid ethyl ester

PUBCHEM iupac CAS NAME
3-oxobutanoic acid ethyl ester

PUBCHEM iupac SYSTEMATIC NAME
ethyl 3-oxidanylidenebutanoate

PubChem Substance (SID):   144080945   71953094   48417489
PubChem Compound (CID):   8868
KEGG: Compound ID   C03500
CAS Registry IDs:   141-97-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 20412-62-8   MMCD cq_02089   MDL number MFCD00044220   Sigma-Aldrich 164100_ALDRICH   EPA DSSTox 27093   ZINC ZINC05650471   ChEMBL CHEMBL169176   ChemSpider 13865426   NMRShiftDB 10016867   NIST 2817390235

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.