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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Bis(2-butoxyethyl)phthalate

Graphical representations:

bis(2-butoxyethyl)phthalate image

Molecular Formula: C20 H30 O6

Natural Isotopic Abundance Mass: 366.4486

Mono-Isotopic Molecular Masses:

  • C12N14: 366.2042386956
  • C13N14: 386.2713354516
  • C12N15: 366.2042386956
  • C13N15: 386.2713354516

InCHi String: InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3

canonical and isomeric SMILES: CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
bis(2-butoxyethyl) benzene-1,2-dicarboxylate

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac CAS NAME
benzene-1,2-dicarboxylic acid bis(2-butoxyethyl) ester

PubChem Substance (SID):   111677865   17396435   24869646
PubChem Compound (CID):   8345
KEGG: Compound ID   C15438
CAS Registry IDs:   117-83-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 460095_ALDRICH   ChemDB 6687439   NIST Chemistry WebBook 2107655270   MMCD cq_17072   CAS 117-83-9

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.