Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46604
Common Name:	8,8-Diethoxy-2,6-dimethyl-2-octanol
Systematic Name:	8,8-diethoxy-2,6-dimethyloctan-2-ol
RefMet Name:	8,8-Diethoxy-2,6-dimethyl-2-octanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	246.2195 (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:	C14H30O3
InChIKey:	XOJDKWNFMFCXNE-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Tertiary alcohols [C0001670]
MoNA MS spectra:	View MS spectra
SMILES:	CCOC(CC(C)CCCC(C)(C)O)OCC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5463911
HMDB ID:	HMDB0034557
Chemspider ID:	4576432

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