Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4152
Common Name:	Butyl 2-methylbutanoate
Systematic Name:	butyl 2-methyl-butanoate
RefMet Name:	Butyl 2-methylbutanoate
Synonyms:	WE(4:0/4:0(2Me)) [PubChem Synonyms]
Exact Mass:	158.1307 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H18O2
InChIKey:	OTKQNSSMCDLVQV-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax monoesters [FA0701]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOC(=O)C(C)CC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	61812
LIPID MAPS ID:	LMFA07010507
CHEBI ID:	88964
HMDB ID:	HMDB0039216
Chemspider ID:	55692
EPA CompTox DB:	DTXCID2027046
Plant Metabolite Hub(Pmhub):	MS000092505

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y