Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46222
Common Name:	2,6-Di-tert-butyl-4-methylphenol
Systematic Name:	2,6-di-tert-butyl-4-methylphenol
RefMet Name:	2,6-Di-tert-butyl-4-methylphenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	220.1827 (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:	C15H24O
InChIKey:	NLZUEZXRPGMBCV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31404
CHEBI ID:	34247
HMDB ID:	HMDB0033826
KEGG ID:	C14693
Chemspider ID:	13835296
Plant Metabolite Hub(Pmhub):	MS000014629

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