Dataset

3-METHYLBUTYL BENZOATE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008490 contains the MS mass spectrum of 3-METHYLBUTYL BENZOATE with the InChIkey MLLAPOCBLWUFAP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
SMILES CC(C)CCOC(=O)c(c1)cccc1
InChI Key MLLAPOCBLWUFAP-UHFFFAOYSA-N
Molecular Formula C12H16O2
Exact Mass 192.115 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-JP008490
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:55:45.085342
MetadataModified 2024-01-11T15:55:45.246023
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
7193 PubChem
20096911 NMRShiftDB
MCULE-5093143033 Mcule
179910 ChEBI
SCHEMBL132524 SureChEMBL
0AY72CK43K FDA SRS
94-46-2 ACToR
16484271 PubChem: Thomson Pharma
54846-63-8 ACToR
595511 eMolecules
CB5688014 ChemicalBook
HMDB0033380 Human Metabolome Database
ZINC000000394936 ZINC
CHEMBL2260711 ChEMBL
DTXSID8047185 EPA CompTox Dashboard
J45.962C Nikkaji
The data in this table is sourced from UniChem at EBI.