RefMet Compound Details

MW structure62431 (View MW Metabolite Database details)
RefMet nameIsooctane
Systematic name2,2,4-trimethylpentane
SMILESCC(C)CC(C)(C)C
Exact mass114.140850 (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
FormulaC8H18View other entries in RefMet with this formula
InChIInChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
InChIKeyNHTMVDHEPJAVLT-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassHydrocarbons
Main ClassSaturated hydrocarbons
Sub ClassSaturated hydrocarbons
Pubchem CID10907
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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