Dataset

ISOPROPYL HEPTANOATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006421 contains the MS mass spectrum of ISOPROPYL HEPTANOATE with the InChIkey RMQUEHVMCJEEOS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3
SMILES CCCCCCC(=O)OC(C)C
InChI Key RMQUEHVMCJEEOS-UHFFFAOYSA-N
Molecular Formula C10H20O2
Exact Mass 172.146 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-JP006421
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • propan-2-yl heptanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0094654 Human Metabolome Database
    DTXSID80334436 EPA CompTox Dashboard
    J183.100C Nikkaji
    SCHEMBL126208 SureChEMBL
    520710 PubChem
    14748195 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.