Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42488
Common Name:	1,2,4-Trimethylbenzene
Systematic Name:	1,2,4-trimethylbenzene
RefMet Name:	1,2,4-Trimethylbenzene
Synonyms:	[PubChem Synonyms]
Exact Mass:	120.0939 (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:	C9H12
InChIKey:	GWHJZXXIDMPWGX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccc(C)c(C)c1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	7247
CHEBI ID:	34039
HMDB ID:	HMDB0013733
KEGG ID:	C14533
Chemspider ID:	6977
MetaCyc ID:	PSEUDOCUMENE
EPA CompTox DB:	DTXCID701402
Plant Metabolite Hub(Pmhub):	MS000023782

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