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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
41039
Molecular Scaffold
dilH@@RfelXjKjGajjjjfaXbUSdL@
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]4[C@H]5[C@H]23)[C@@]45OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-9-8-5-3-4(6(5)8)7(1,3)8/h3-6H,1-2H2/t3-,4+,5-,6+,7+,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OFJMTLNNPFHZOW-GMWGCEPBSA-N