Dataset

DIOCTYL ADIPATE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP003091 contains the MS mass spectrum of DIOCTYL ADIPATE with the InChIkey NEHDRDVHPTWWFG-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
SMILES CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChI Key NEHDRDVHPTWWFG-UHFFFAOYSA-N
Molecular Formula C22H42O4
Exact Mass 370.308 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-JP003091
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:57:00.929567
MetadataModified 2025-02-09T12:02:33.870267
MetadataPublished 2016-01-19
Related Molecule
  • dioctyl hexanedioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    31271 PubChem
    MCULE-7084311679 Mcule
    3715488 eMolecules
    70004944 NMRShiftDB
    2BD76YG9SI FDA SRS
    14877397 PubChem: Thomson Pharma
    123-79-5 ACToR
    68989-28-6 ACToR
    SCHEMBL15509 SureChEMBL
    J45.961E Nikkaji
    DTXSID2021606 EPA CompTox Dashboard
    168986 ChEBI
    ZINC000059301183 ZINC
    HMDB0041619 Human Metabolome Database
    CB4512383 ChemicalBook
    The data in this table is sourced from UniChem at EBI.