BMRB

Biological Magnetic Resonance Data Bank


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

Phthalic Acid Diethyl Ester

Graphical representations:

Phthalic acid diethyl ester image

Molecular Formula: C12 H14 O4

Natural Isotopic Abundance Mass: 222.23716

Mono-Isotopic Molecular Masses:

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

InCHi String:

canonical and isomeric SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
diethyl benzene-1,2-dicarboxylate

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac CAS NAME
benzene-1,2-dicarboxylic acid diethyl ester

PubChem Substance (SID):   126596886   149772   689489
PubChem Compound (CID):   6781
KEGG: Compound ID   C14175
CAS Registry IDs:   68988-18-1   84-66-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 84-66-2   MMCD cq_07985   EPA DSSTox 39219   ChEBI CHEBI:34698   HSDB 926   ZINC ZINC00001287   ChemIDplus 068988181   ChEMBL CHEMBL388558   ChemSpider 13924934   EINECS 201-550-6   CCRIS 2675   NMRShiftDB 10008631   Beilstein Handbook Reference 4-09-00-03172

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.