Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4080
Common Name:	Propyl hexanoate
Systematic Name:	propionyl hexanoate
RefMet Name:	Propyl hexanoate
Synonyms:	WE(3:0/6:0) [PubChem Synonyms]
Exact Mass:	158.1307 (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:	C9H18O2
InChIKey:	HTUIWRWYYVBCFT-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:	CCCCCC(=O)OCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12293
LIPID MAPS ID:	LMFA07010435
CHEBI ID:	87365
HMDB ID:	HMDB0034165
Chemspider ID:	11790
EPA CompTox DB:	DTXCID5043421

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	179.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	2.80
Molar Refractivity:	45.88
Fraction sp3 Carbons:	0.89
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