Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46330
Common Name:	Isopropylbenzene
Systematic Name:	propan-2-ylbenzene
RefMet Name:	Isopropylbenzene
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:	RWGFKTVRMDUZSP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Cumenes [C0000355]
ClassyFire direct parent:	Cumenes [C0000355]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7406
CHEBI ID:	34656
HMDB ID:	HMDB0034029
KEGG ID:	C14396
Chemspider ID:	7128
MetaCyc ID:	CPD0-2360
Plant Metabolite Hub(Pmhub):	MS000023702

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