Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4109
Common Name:	Ethyl dodecanoate
Systematic Name:	ethyl dodecanoate
RefMet Name:	Ethyl dodecanoate
Synonyms:	WE(2:0/12:0) [PubChem Synonyms]
Exact Mass:	228.2089 (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:	C14H28O2
InChIKey:	MMXKVMNBHPAILY-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax monoesters [FA0701]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCC(=O)OCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7800
LIPID MAPS ID:	LMFA07010464
CHEBI ID:	87427
HMDB ID:	HMDB0033788
Chemspider ID:	7512
EPA CompTox DB:	DTXCID2027044
Plant Metabolite Hub(Pmhub):	MS000005552

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	265.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.76
Molar Refractivity:	68.97
Fraction sp3 Carbons:	0.93
sp3 Carbons:	13

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