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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
133815
Molecular Scaffold
diLH@@RfUTKJ[nFjjjihbSHRi]@_pcYv@
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@@]2[C@@H]3[C@H]4O[C@@H]3[C@@H]1[C@H]4[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c1-3-2-5-4(1)7-6(3)8(5)9-7/h1,3-8H,2H2/t3-,4-,5+,6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BHLRGSIQHAWFOA-OLYGCGQYSA-N