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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
18989
Molecular Scaffold
daTD@@iJ[mBIfzjjjJEbJM@@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
C1O[C@H]2[C@H]3OC[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-3-4-2-8-6(4)5(3)7-1/h3-6H,1-2H2/t3-,4+,5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XGGXDXRKKPKTIO-FBXFSONDSA-N