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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
41123
Molecular Scaffold
diLH@@RfeRZfh^FjijjhQJhtE@@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C1O[C@]23C=C[C@H]4[C@@H]2[C@@H]1[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-8-6-4(1)7(8)5(6)3-9-8/h1-2,4-7H,3H2/t4-,5+,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBVRBDSDCFHRBI-OZRXBMAMSA-N