Dataset

4-OCTYLBENZOIC ACID METHYL ESTER; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP004259 contains the MS mass spectrum of 4-OCTYLBENZOIC ACID METHYL ESTER with the InChIkey NKSKNAWLKUQLNY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18-2/h10-13H,3-9H2,1-2H3
SMILES CCCCCCCCc(c1)ccc(c1)C(=O)OC
InChI Key NKSKNAWLKUQLNY-UHFFFAOYSA-N
Molecular Formula C16H24O2
Exact Mass 248.178 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-JP004259
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • methyl 4-octylbenzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL2252116 chembl
    4308585 surechembl
    104715 pubchem
    DTXSID2068929 comptox
    Molport-020-015-475 molport
    The data in this table is sourced from UniChem at EBI.