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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
43324
Molecular Scaffold
diTH@@RYYV{aZZfdq`@
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=C1C=C[C@H]2C=C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-8-4-2-6-1-3-7(8)5-6/h1-4,6-7H,5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CKJQEJHSJUQRET-RNFRBKRXSA-N