RefMet Compound Details

MW structure60959 (View MW Metabolite Database details)
RefMet nameDipropyl phthalate
Systematic namedipropyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCCC
Exact mass250.120510 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC14H18O4View other entries in RefMet with this formula
InChIInChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyMQHNKCZKNAJROC-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzoic acids
Sub ClassBenzoic acid esters
Pubchem CID8559
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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