RefMet Compound Details

MW structure42272 (View MW Metabolite Database details)
RefMet nameMonobutylphthalate
Systematic name2-(butoxycarbonyl)benzoic acid
SMILESCCCCOC(=O)c1ccccc1C(O)=O
Exact mass222.089210 (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
FormulaC12H14O4View other entries in RefMet with this formula
InChIInChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyYZBOVSFWWNVKRJ-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzoic acids
Sub ClassBenzoic acid esters
Pubchem CID8575
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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