Dataset

TRANS-2-HEXENYL BUTYRATE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006501 contains the MS mass spectrum of TRANS-2-HEXENYL BUTYRATE with the InChIkey PCGACKLJNBBQGM-VOTSOKGWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
SMILES CCCC=CCOC(=O)CCC
InChI Key PCGACKLJNBBQGM-VOTSOKGWSA-N
Molecular Formula C10H18O2
Exact Mass 170.131 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-JP006501
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:56:48.653259
MetadataModified 2024-01-11T15:56:48.805671
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5352461 PubChem
DTXSID90886052 EPA CompTox Dashboard
CB7388208 ChemicalBook
20143180 NMRShiftDB
HMDB0034581 Human Metabolome Database
596137 eMolecules
Z60BMY964J FDA SRS
180204 ChEBI
16238577 PubChem: Thomson Pharma
53398-83-7 ACToR
232957 Brenda
ZINC000002384561 ZINC
J118.153J Nikkaji
J118.152A Nikkaji
SCHEMBL873581 SureChEMBL
LMFA07010585 LipidMaps
The data in this table is sourced from UniChem at EBI.