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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
66905
Molecular Scaffold
daT@@DiYjf[fjfkDVId@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
O[C@]12[C@@H]3C=C[C@H]1[C@H]2C=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-8-5-1-3-6(8)7(8)4-2-5/h1-7,9H/t5-,6-,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YVPBJHXMTVVKPK-KUZPWIFLSA-N