Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44767
Common Name:	xi-2-Ethyl-1-hexanol
Systematic Name:	2-ethylhexan-1-ol
RefMet Name:	Xi-2-Ethyl-1-hexanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.1358 (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:	C8H18O
InChIKey:	YIWUKEYIRIRTPP-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC(CC)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7720
LIPID MAPS ID:	LMFA05000703
CHEBI ID:	16011
HMDB ID:	HMDB0031231
KEGG ID:	C02498
Chemspider ID:	7434
MetaCyc ID:	2-ETHYLHEXAN-1-OL
Plant Metabolite Hub(Pmhub):	MS000016072

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	155.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	2.48
Molar Refractivity:	40.88
Fraction sp3 Carbons:	1.00
sp3 Carbons:	8

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