Dataset

METHYL 3,5,5-TRIMETHYLHEXANOATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP010887 contains the MS mass spectrum of METHYL 3,5,5-TRIMETHYLHEXANOATE with the InChIkey DCPCIGBOUDWJEZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3
SMILES COC(=O)CC(C)CC(C)(C)C
InChI Key DCPCIGBOUDWJEZ-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-JP010887
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • methyl 3,5,5-trimethylhexanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    13301941 PubChem
    SCHEMBL6876974 SureChEMBL
    J47.055D Nikkaji
    The data in this table is sourced from UniChem at EBI.