Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47989
Common Name:	4-Hexyl-2,5-dimethyloxazole
Systematic Name:	4-hexyl-2,5-dimethyl-1,3-oxazole
RefMet Name:	4-Hexyl-2,5-dimethyloxazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	181.1467 (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:	C11H19NO
InChIKey:	HMYAUWMKFPILNN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Oxazoles [C0000083]
ClassyFire direct parent:	2,4,5-trisubstituted oxazoles [C0002641]
SMILES:	CCCCCCc1c(C)oc(C)n1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	573845
HMDB ID:	HMDB0037890
Chemspider ID:	498941

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