Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57479
Common Name:	(S)-2-methylbutan-1-ol
Systematic Name:	(2S)-2-methylbutan-1-ol
RefMet Name:	2S-methyl-1-butanol
Synonyms:	(2S)-2-methyl-1-butanol; (S)-(-)-2-methyl-1-butanol; (S)-2-methyl-1-butanol [PubChem Synonyms]
Exact Mass:	88.0888 (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:	C5H12O
InChIKey:	QPRQEDXDYOZYLA-YFKPBYRVSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Alcohols and polyols
ClassyFire direct parent:	Primary alcohols
SMILES:	CC[C@H](C)CO
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	2723602
CHEBI ID:	50625
HMDB ID:	HMDB0031527

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