RefMet Compound Details

MW structure42273 (View MW Metabolite Database details)
RefMet nameMonoethylhexyl phthalic acid
Systematic name2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
InChIKeyDJDSLBVSSOQSLW-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPolyketides
Main ClassPhenolic acids
Sub ClassPhenolic acids
Pubchem CID20393
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)