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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
66906
Molecular Scaffold
daTH@@RYgJbYnZjjbQEJSPG|IfM`
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@]([C@H]1C2)([C@@H]1[C@]2[CH]1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c1-8-5-2-4(7(5)8)3-6(8)9/h3-5,7H,2H2,1H3/t4-,5+,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITJRLBZJWMUVCB-LRSZDJBLSA-N