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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
48973
Molecular Scaffold
dnd@@DjYrbhfjjjHIBJU@_p`Xf@
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[C@@]1([C@@H]2C3)[C@H]2[C@]3[CH]C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c9-4-8-2-1-5-3-6(8)7(5)8/h1,4-7H,2-3H2/t5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBNDTWHWVKOMIJ-HSNKUXOKSA-N