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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
17179
Molecular Scaffold
dfDH@@RftqBJjjjrHbI@@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
CO[C@@]12[C@H]3O[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-7-6-2-3-4(6)8-5(3)6/h3-5H,2H2,1H3/t3-,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PRYADURJYDTCPD-MOOBDJKMSA-N