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

View large 3D structure

Molecular Formula: C6H10O3

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

PubChem Compound (CID): 8868
CAS Registry number: 20412-62-8
MMCD: cq_02089
MDL number: MFCD00044220
CAS Registry number: 141-97-9
Sigma-Aldrich: 164100_ALDRICH
EPA DSSTox: 27093
ZINC: ZINC05650471
ChEMBL: CHEMBL169176
ChemSpider: 13865426
NMRShiftDB: 10016867
KEGG Compound ID: C03500
NIST: 2817390235

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)