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
RefMet Name:	Piperonyl butoxide
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
ClassyFire class:	Benzodioxoles
ClassyFire subclass:	Benzodioxoles
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5794
CHEBI ID:	32687
HMDB ID:	HMDB0256579
EPA CompTox DB:	DTXCID501166
Plant Metabolite Hub(Pmhub):	MS000014605

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.