Dataset

ALLYL 3-CYCLOHEXYLPROPIONATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006489 contains the MS mass spectrum of ALLYL 3-CYCLOHEXYLPROPIONATE with the InChIkey TWXUTZNBHUWMKJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
SMILES C=CCOC(=O)CCC(C1)CCCC1
InChI Key TWXUTZNBHUWMKJ-UHFFFAOYSA-N
Molecular Formula C12H20O2
Exact Mass 196.146 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-JP006489
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MetadataPublished 2016-01-19
Related Molecule
  • prop-2-enyl 3-cyclohexylpropanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J3.039B Nikkaji
    CHEMBL3184129 ChEMBL
    ALLYL CYCLOHEXANEPROPIONATE rxnorm
    31188 ChEBI
    ZINC000002035935 ZINC
    LMFA07010775 LipidMaps
    DTXSID8044755 EPA CompTox Dashboard
    C12306 KEGG Ligand
    HMDB0040206 Human Metabolome Database
    CB5153752 ChemicalBook
    10009262 NMRShiftDB
    SCHEMBL19629 SureChEMBL
    17617 PubChem
    14818667 PubChem: Thomson Pharma
    H4W9H3L241 FDA SRS
    2705-87-5 ACToR
    505806 eMolecules
    The data in this table is sourced from UniChem at EBI.