Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67427
Common Name:	Benzyl butyl phthalate
Systematic Name:	O2-benzyl O1-butyl benzene-1,2-dicarboxylate
RefMet Name:	Benzyl butyl phthalate
Synonyms:	BUTYL BENZYL PHTHALATE; Sicol; Palatinol BB; Unimoll BB [PubChem Synonyms]
Exact Mass:	312.1362 (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:	C19H20O4
InChIKey:	IRIAEXORFWYRCZ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2347
CHEBI ID:	34595
HMDB ID:	HMDB0249068
KEGG ID:	C14211
EPA CompTox DB:	DTXCID70205
Plant Metabolite Hub(Pmhub):	MS000000025

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	304.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.60 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	4.29
Molar Refractivity:	87.68
Fraction sp3 Carbons:	0.26
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