Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87141
Common Name:	2-Methylbutanal
Systematic Name:	2-Methylbutanal
RefMet Name:	2-Methylbutanal
Synonyms:	2-Methylbutyraldehyde; 2-Formylbutane [PubChem Synonyms]
Exact Mass:	86.0732 (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:	C5H10O
InChIKey:	BYGQBDHUGHBGMD-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Short-chain aldehydes [C0002230]
MoNA MS spectra:	View MS spectra
SMILES:	CCC(C)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7284
CHEBI ID:	16182
HMDB ID:	HMDB0031526
KEGG ID:	C02223
Chemspider ID:	11316445
EPA CompTox DB:	DTXCID201818
Plant Metabolite Hub(Pmhub):	MS000016105

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