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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
17832
Molecular Scaffold
gJq@@eLmcUThl`@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
CC([C@@H]1[C@@H]2OC[C@H]12)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-3(7)5-4-2-8-6(4)5/h4-6H,2H2,1H3/t4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HEFSTBVVECPECS-ZLUOBGJFSA-N