Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60959
Common Name:	Dipropyl phthalate
Systematic Name:	dipropyl benzene-1,2-dicarboxylate
RefMet Name:	Dipropyl phthalate
Synonyms:	1,2-benzenedicarboxylic acid dipropyl ester; DPP; Di-n-propylphthalate; Phthalic acid di-n-propyl ester; Phthalic acid, dipropyl ester; di-n-propyl phthalate [PubChem Synonyms]
Exact Mass:	250.1205 (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:	C14H18O4
InChIKey:	MQHNKCZKNAJROC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzoic acid esters [C0001350]
Massbank MS spectra:	View MS spectra
SMILES:	CCCOC(=O)c1ccccc1C(=O)OCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8559
CHEBI ID:	60069
EPA CompTox DB:	DTXCID3011133
Plant Metabolite Hub(Pmhub):	MS000002415

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	249.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.60 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.39
Molar Refractivity:	68.57
Fraction sp3 Carbons:	0.43
sp3 Carbons:	6

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