RefMet Compound Details

RefMet IDRM0002964
MW structure130609 (View MW Metabolite Database details)
RefMet nameDiisodecyl phthalate
Systematic namebis(8-methylnonyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass446.339610 (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
FormulaC28H46O4View other entries in RefMet with this formula
InChIInChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5
-12,15-18,21-22H2,1-4H3
InChIKeyZVFDTKUVRCTHQE-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassPhthalate esters
Pubchem CID33599
ChEBI ID34709
Annotation level2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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