Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54679
Common Name:	Piperonyl butoxide
Systematic Name:	5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole
Synonyms:	(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether; (butylcarbityl)(6-propylpiperonyl)ether; 2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether; 5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole; 6-propylpiperonyl butyl diethylene glycol ether; alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene; alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene; butyl carbitol 6-propylpiperonyl ether [PubChem Synonyms]
Exact Mass:	338.2093 (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:	C19H30O5
InChIKey:	FIPWRIJSWJWJAI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	13
van der Waals Molecular volume:	337.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	50.29 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	5.14
Molar Refractivity:	95.21
Fraction sp3 Carbons:	0.68
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