Dataset

2,2-DIMETHYLHEXANE; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP012144 contains the MS mass spectrum of 2,2-DIMETHYLHEXANE with the InChIkey FLTJDUOFAQWHDF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3
SMILES CCCCC(C)(C)C
InChI Key FLTJDUOFAQWHDF-UHFFFAOYSA-N
Molecular Formula C8H18
Exact Mass 114.141 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-JP012144
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 2,2-dimethylhexane
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J43.422A Nikkaji
    SCHEMBL56456 SureChEMBL
    20096800 NMRShiftDB
    11551 PubChem
    478688 eMolecules
    590-73-8 ACToR
    29222-48-8 ACToR
    16068410 PubChem: Thomson Pharma
    CB1316438 ChemicalBook
    DTXSID9073200 EPA CompTox Dashboard
    ZINC000001702380 ZINC
    G1EH35W01H FDA SRS
    The data in this table is sourced from UniChem at EBI.