RefMet Compound Details

MW structure67647 (View MW Metabolite Database details)
RefMet name4-Octylphenol
Systematic name4-octylphenol
SMILESCCCCCCCCc1ccc(cc1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass206.167065 (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
FormulaC14H22OView other entries in RefMet with this formula
InChIInChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
InChIKeyNTDQQZYCCIDJRK-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassPhenols
Sub ClassOther phenols
Pubchem CID15730
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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