Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51089
Common Name:	Hexano-6-lactone
Systematic Name:	oxepan-2-one
Synonyms:	1,6-hexanolide; 2-oxacycloheptanone; 2-oxohexamethylene oxide; 6-hexanolactone; 6-hydroxyhexanoic acid lactone; 6-hydroxyhexanoic acid, epsilon-lactone; caprolactone; epsilon-caprolactone monomer; hexan-6-olide; hexano-6-lactone; hexanoic acid, epsilon-lactone [PubChem Synonyms]
Exact Mass:	114.0681 (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:	C6H10O2
InChIKey:	PAPBSGBWRJIAAV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Lactones [C0000050]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1CCC(=O)OCC1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	114.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	28.37 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.39
Molar Refractivity:	29.92
Fraction sp3 Carbons:	0.83
sp3 Carbons:	5

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