Dataset

Di(2-ethylhexyl) adipate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN112105 contains the MS2 mass spectrum of Di(2-ethylhexyl) adipate with the InChIkey SAOKZLXYCUGLFA-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
SMILES CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChI Key SAOKZLXYCUGLFA-UHFFFAOYSA-N
Molecular Formula C22H42O4
Exact Mass 370.308 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN112105
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:52.310183
MetadataModified 2024-01-11T09:29:52.469746
MetadataPublished 2021-08-02
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
474434 eMolecules
C14240 KEGG Ligand
CHEMBL1414950 ChEMBL
74247 BindingDB
DTXSID0020606 EPA CompTox Dashboard
MBY1SL921L FDA SRS
DIETHYLHEXYL ADIPATE rxnorm
60353 Brenda
CB7852626 ChemicalBook
HMDB0040270 Human Metabolome Database
7641 PubChem
14779545 PubChem: Thomson Pharma
103-23-1 ACToR
J3.602A Nikkaji
34675 ChEBI
SCHEMBL27423 SureChEMBL
20096501 NMRShiftDB
The data in this table is sourced from UniChem at EBI.