Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55013
Common Name:	Dipentyl phthalate
Systematic Name:	dipentyl benzene-1,2-dicarboxylate
RefMet Name:	Dipentyl phthalate
Synonyms:	1,2-Benzenedicarboxylic acid dipentyl ester; Amyl phthalate; DPNP; DPP; Di-n-pentyl phthalate; Diamyl phthalate; Phthalic acid diamyl ester; Phthalic acid dipentyl ester; di-n-Amyl phthalate [PubChem Synonyms]
Exact Mass:	306.1831 (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:	C18H26O4
InChIKey:	IPKKHRVROFYTEK-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]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8561
CHEBI ID:	34680
HMDB ID:	HMDB0251441
EPA CompTox DB:	DTXCID3011131
Plant Metabolite Hub(Pmhub):	MS000000027

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