Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4173
Common Name:	Methyl butyrate
Systematic Name:	Methyl butyrate
RefMet Name:	Methyl butanoate
Synonyms:	WE(1:0/4:0) [PubChem Synonyms]
Exact Mass:	102.0681 (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:	C5H10O2
InChIKey:	UUIQMZJEGPQKFD-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax monoesters [FA0701]
MoNA MS spectra:	View MS spectra
SMILES:	CCCC(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12180
LIPID MAPS ID:	LMFA07010528
CHEBI ID:	88806
HMDB ID:	HMDB0033890
Chemspider ID:	11680
EPA CompTox DB:	DTXCID3027083
Plant Metabolite Hub(Pmhub):	MS000103415

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