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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37300
Molecular Scaffold
ditH@@ReYhRnXZjjeJHbrD`@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C1=C[C@H]2C=C[C@@H]1[C@@H]1O[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-6-4-3-5(1)7-8(6)9-7/h1-8H/t5?,6?,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IEQGMEZDCCCQJI-HYNHDVCUSA-N