Dataset

HEXYL BENZOATE; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP005965 contains the MS mass spectrum of HEXYL BENZOATE with the InChIkey UUGLJVMIFJNVFH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
SMILES CCCCCCOC(=O)c(c1)cccc1
InChI Key UUGLJVMIFJNVFH-UHFFFAOYSA-N
Molecular Formula C13H18O2
Exact Mass 206.131 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-JP005965
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MetadataPublished 2016-01-19
Related Molecule
  • hexyl benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB8754305 ChemicalBook
    HMDB0040431 Human Metabolome Database
    596077 eMolecules
    60019586 NMRShiftDB
    6789-88-4 ACToR
    15121091 PubChem: Thomson Pharma
    SCHEMBL112029 SureChEMBL
    VR3C36EKJR FDA SRS
    ZINC000002029851 ZINC
    CHEMBL2260717 ChEMBL
    165206 ChEBI
    J36.024D Nikkaji
    DTXSID9025403 EPA CompTox Dashboard
    MCULE-7298810356 Mcule
    23235 PubChem
    The data in this table is sourced from UniChem at EBI.