RefMet Compound Details

MW structure42273 (View MW Metabolite Database details)
RefMet nameMonoethylhexyl phthalic acid
Systematic name2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid
SMILESCCCCC(COC(=O)c1ccccc1C(O)=O)CC
Exact mass278.151810 (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
FormulaC16H22O4View other entries in RefMet with this formula
InChIInChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKeyDJDSLBVSSOQSLW-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzoic acids
Sub ClassBenzoic acid esters
Pubchem CID20393
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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