Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45245
Common Name:	4-tert-Butylphenol
Systematic Name:	4-tert-butylphenol
RefMet Name:	4-tert-Butylphenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	150.1045 (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:	C10H14O
InChIKey:	QHPQWRBYOIRBIT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)c1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7393
CHEBI ID:	34444
HMDB ID:	HMDB0032063
KEGG ID:	C14200
Chemspider ID:	13846663
EPA CompTox DB:	DTXCID90221
Plant Metabolite Hub(Pmhub):	MS000001052

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