Dataset

3-METHYL-1,5-PENTANEDIOL; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008852 contains the MS mass spectrum of 3-METHYL-1,5-PENTANEDIOL with the InChIkey SXFJDZNJHVPHPH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
SMILES OCCC(C)CCO
InChI Key SXFJDZNJHVPHPH-UHFFFAOYSA-N
Molecular Formula C6H14O2
Exact Mass 118.099 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-JP008852
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 3-methylpentane-1,5-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    529087 eMolecules
    4457-71-0 ACToR
    14842876 PubChem: Thomson Pharma
    ZINC000000391230 ZINC
    213984 Brenda
    CB8224765 ChemicalBook
    SCHEMBL28762 SureChEMBL
    DTXSID1063483 EPA CompTox Dashboard
    J34.907K Nikkaji
    88495M4HNS FDA SRS
    40S PDBe
    20524 PubChem
    The data in this table is sourced from UniChem at EBI.