Dataset

2-2-4-Trimethyl-1-3-pentanediol-diisobutyrate

This MassBank record with Accession MSBNK-Eawag-EQ01074907 contains the MS2 mass spectrum of 2-2-4-Trimethyl-1-3-pentanediol-diisobutyrate with the InChIkey OMVSWZDEEGIJJI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
SMILES CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
InChI Key OMVSWZDEEGIJJI-UHFFFAOYSA-N
Molecular Formula C16H30O4
Exact Mass 286.214 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01074907
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:00:39.544506
MetadataModified 2025-02-09T10:00:39.708649
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
23284 PubChem
517211 eMolecules
SCHEMBL43993 SureChEMBL
53490-81-6 ACToR
14897847 PubChem: Thomson Pharma
6846-50-0 ACToR
DTXSID1027635 EPA CompTox Dashboard
4KZA479DWQ FDA SRS
CHEMBL3183335 ChEMBL
89871 ChEBI
J15.698A Nikkaji
HMDB0059777 Human Metabolome Database
CB3125652 ChemicalBook
The data in this table is sourced from UniChem at EBI.