Dataset

5-OXOCAPROIC ACID METHYU ESTER

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP004235 contains the MS mass spectrum of 5-OXOCAPROIC ACID METHYU ESTER with the InChIkey AVVPOKSKJSJVIX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
SMILES COC(=O)CCCC(C)=O
InChI Key AVVPOKSKJSJVIX-UHFFFAOYSA-N
Molecular Formula C7H12O3
Exact Mass 144.079 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-JP004235
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:57:13.491178
MetadataModified 2024-01-11T15:57:13.675722
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL437127 SureChEMBL
84129 PubChem
20031221 NMRShiftDB
J45.104E Nikkaji
MCULE-7598370905 Mcule
DTXSID1065687 EPA CompTox Dashboard
ZINC000002168324 ZINC
CB8885092 ChemicalBook
16178316 PubChem: Thomson Pharma
13984-50-4 ACToR
The data in this table is sourced from UniChem at EBI.