Dataset

ISOPROPYL BENZOATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP000306 contains the MS mass spectrum of ISOPROPYL BENZOATE with the InChIkey FEXQDZTYJVXMOS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
SMILES CC(C)OC(=O)c(c1)cccc1
InChI Key FEXQDZTYJVXMOS-UHFFFAOYSA-N
Molecular Formula C10H12O2
Exact Mass 164.084 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-JP000306
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • propan-2-yl benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-3225788147 Mcule
    J36.027I Nikkaji
    REKKAT CCDC
    CHEMBL2260721 ChEMBL
    20034524 NMRShiftDB
    ZINC000002040153 ZINC
    DTXSID9044746 EPA CompTox Dashboard
    HMDB0032038 Human Metabolome Database
    15171076 PubChem: Thomson Pharma
    939-48-0 ACToR
    SCHEMBL96918 SureChEMBL
    180402 ChEBI
    1Q2618834N FDA SRS
    13654 PubChem
    5758717 eMolecules
    CB7475960 ChemicalBook
    The data in this table is sourced from UniChem at EBI.