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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
5323
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
C[C@H](c1cocc1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-5(7)6-2-3-8-4-6/h2-5,7H,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JFYCKQFLCOKZGA-RXMQYKEDSA-N