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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
20002
Molecular Scaffold
gGq@@eOQFuUTb@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
O=C[C@@H](C1)[C@@H]1[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c7-2-4-1-5(4)6-3-8-6/h2,4-6H,1,3H2/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
POFTURZPHGXXNP-NGJCXOISSA-N