bmse000846 Phthalic acid diethyl ester at BMRB

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Phthalic acid diethyl ester

Phthalic acid, diethyl ester; Diethyl phthalate; Diethyl o-phthalate; diethyl benzene-1,2-dicarboxylate; Unimoll DA; Diethyl o-phenylenediacetate; Diethyl 1,2-benzenedicarboxylate; Solvanol; Phthalol; o-Benzenedicarboxylic acid diethyl ester; 1,2-benzenedicarboxylic acid, diethyl ester

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

Phthalic acid diethyl ester

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

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.