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January 28, 2026
C6H8O
Datos Químicos de C6H8O
ID
3226
Molecular Scaffold
dfDH@@ReXSBJjjjrDdJ@@
Molecular Formula
C6H8O
Elemental Composition %
C: 40%
H: 53.3333333333333%
O: 6.66666666666667%
N: 0%
Weight
96.1285
Programa de Cálculo
G16
SMILES
C[C@]12[C@@H]3O[C@@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O/c1-6-2-3(6)4-5(6)7-4/h3-5H,2H2,1H3/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MIXLTVLUXDXPRJ-BXKVDMCESA-N