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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Ethyl Acetoacetate

Graphical representations:

Ethyl acetoacetate image

View large 3D structure

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.

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, https://www.nature.com/articles/sdata201773