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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
9718
Molecular Scaffold
gKQ@@eKcUH@
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@@]1(C=O)OCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-6(5-7)3-2-4-8-6/h2-3,5H,4H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZRBITBMGVNUCJL-ZCFIWIBFSA-N