Dataset

Tris(2-ethylhexyl)trimellitate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111709 contains the MS2 mass spectrum of Tris(2-ethylhexyl)trimellitate with the InChIkey KRADHMIOFJQKEZ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
SMILES CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChI Key KRADHMIOFJQKEZ-UHFFFAOYSA-N
Molecular Formula C33H54O6
Exact Mass 546.392 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN111709
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:48.353919
MetadataModified 2025-02-08T18:53:35.023716
MetadataPublished 2021-08-02
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1425782 ChEMBL
378539Q830 FDA SRS
DTXSID9026265 EPA CompTox Dashboard
HMDB0246163 Human Metabolome Database
J2.177F Nikkaji
18725 PubChem
15036743 PubChem: Thomson Pharma
113816-97-0 ACToR
3319-31-1 ACToR
518705 eMolecules
184113 ChEBI
SCHEMBL34167 SureChEMBL
The data in this table is sourced from UniChem at EBI.