Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phthalic Acid Diethyl Ester

Graphical representations:


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Molecular Formula: C12H14O4

Natural Isotopic Abundance Mass: 222.23716

Mono-Isotopic Molecular Masses:

  • C12N14: 222.0892089378
  • C13N14: 234.1294669914
  • C12N15: 222.0892089378
  • C13N15: 234.1294669914

InChI string: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

PubChem Compound (CID): 6781
CAS Registry number: 84-66-2
MMCD: cq_07985
CAS Registry number: 68988-18-1 84-66-2
EPA DSSTox: 39219
ChEBI: CHEBI:34698
HSDB: 926
ZINC: ZINC00001287
ChemIDplus: 068988181
ChemSpider: 13924934
EINECS: 201-550-6
CCRIS: 2675
NMRShiftDB: 10008631
KEGG Compound ID: C14175
Beilstein Handbook Reference: 4-09-00-03172

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,