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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
43277
Molecular Scaffold
ditH@@RY[binXVfjjsIRZ@@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
O=C1C=C[C@]2(C3)[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-6-1-2-8-3-5(4-8)7(6)8/h1-2,5,7H,3-4H2/t5?,7-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WVUCZDCLRNZXSF-CEFOYWQBSA-N