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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
66697
Molecular Scaffold
datH@@RYfJbZn[fjjjiIbjLn`@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C[C@]1([C@H]2[C@@H]3[C@H]4[C@H]13)[C@@H]2C4=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-8-4-2-3(4)7(9)6(8)5(2)8/h2-6H,1H3/t2-,3+,4-,5+,6+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QUHQJYXVMUOATH-XIDYUIBHSA-N