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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
7870
Molecular Scaffold
gOp`@TfYkZY`@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
CC(CC1=O)=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c1-4-2-5(7)6(8)3-4/h2H,3H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JBZKIASVXXDEQK-UHFFFAOYSA-N