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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37868
Molecular Scaffold
diLH@@RfmTIJ[nFjfjjhRPeTz@@
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@@H]12)[C@@H]3C=C[C@@]11O[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-8-5-3-4(1)6(8)7(5)9-8/h1-2,4-7H,3H2/t4-,5-,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GXYXZVKAKYDFJP-TXXZRHAASA-N