RefMet Compound Details

MW structure4707 (View MW Metabolite Database details)
RefMet nameOctane
Systematic nameoctane
SMILESCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKeyTVMXDCGIABBOFY-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassHydrocarbons
Sub ClassHydrocarbons
Pubchem CID356
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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