Dataset

Di-n-butyl sebacate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111802 contains the MS2 mass spectrum of Di-n-butyl sebacate with the InChIkey PYGXAGIECVVIOZ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
SMILES CCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChI Key PYGXAGIECVVIOZ-UHFFFAOYSA-N
Molecular Formula C18H34O4
Exact Mass 314.246 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-AN111802
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:15.362113
MetadataModified 2025-02-08T18:53:00.013416
MetadataPublished 2021-08-02
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL42655 SureChEMBL
ZINC000003875764 ZINC
DTXSID1041847 EPA CompTox Dashboard
DIBUTYL SEBACATE rxnorm
165632 ChEBI
HY-W013807 MedChemExpress
DIBUTYL SEBACATE clinicaltrials
J1.968B Nikkaji
CB8737502 ChemicalBook
HMDB0041220 Human Metabolome Database
PD124095 ProbesDrugs
4W5IH7FLNY FDA SRS
15395931 PubChem: Thomson Pharma
CHEMBL2106225 ChEMBL
109-43-3 ACToR
7986 PubChem
531437 eMolecules
The data in this table is sourced from UniChem at EBI.