Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	130609
Common Name:	Diisodecyl phthalate
Systematic Name:	bis(8-methylnonyl) benzene-1,2-dicarboxylate
RefMet Name:	Diisodecyl phthalate
Synonyms:	DIDP [PubChem Synonyms]
Exact Mass:	446.3396 (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:	C28H46O4
InChIKey:	ZVFDTKUVRCTHQE-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:	CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	20
van der Waals Molecular volume:	491.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.6 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	8.56
Molar Refractivity:	133.07
Fraction sp3 Carbons:	0.71
sp3 Carbons:	20

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