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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
41133
Molecular Scaffold
diLH@@RfnTpnkfFjjjdhVHer@
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@@]23OC[C@]22C=C[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-7-4-9-8(7)3-6(7)5(1)8/h1-2,5-6H,3-4H2/t5-,6+,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LXYZYJNNALOKEE-KVPKETBZSA-N