Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44868
Common Name:	3,3-Dimethylhexane
Systematic Name:	3,3-dimethylhexane
RefMet Name:	3,3-Dimethylhexane
Synonyms:	[PubChem Synonyms]
Exact Mass:	114.1409 (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:	C8H18
InChIKey:	KUMXLFIBWFCMOJ-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Saturated hydrocarbons [C0004474]
ClassyFire subclass:	Saturated hydrocarbons [C0004474]
ClassyFire direct parent:	Aliphatic acyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CCCC(C)(C)CC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11233
HMDB ID:	HMDB0031418
Chemspider ID:	10759
EPA CompTox DB:	DTXCID4042046
Plant Metabolite Hub(Pmhub):	MS000083797

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