Dataset

TRIMELLITIC ACID TRI-2-ETHYLHEXYL ESTER; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006082 contains the MS mass spectrum of TRIMELLITIC ACID TRI-2-ETHYLHEXYL ESTER with the InChIkey KRADHMIOFJQKEZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
SMILES O=C(c(c1C(OCC(CCCC)CC)=O)ccc(c1)C(OCC(CCCC)CC)=O)OCC(CCCC)CC
InChI Key KRADHMIOFJQKEZ-UHFFFAOYSA-N
Molecular Formula C33H54O6
Exact Mass 546.392 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP006082
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:184113 chebi
    CHEMBL1425782 chembl
    29351184 surechembl
    34167 surechembl
    18725 pubchem
    378539Q830 fdasrs
    PD220310 probes_and_drugs
    HMDB0246163 hmdb
    Molport-003-936-187 molport
    The data in this table is sourced from UniChem at EBI.