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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
14945
Molecular Scaffold
gFq@@eJfuS@@
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]1OCCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h1,3,5-6H,2,4H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ABXVWFMVVXQBEH-LURJTMIESA-N