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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
133829
Molecular Scaffold
datH@@RfYqbjn[jjjjjDbqTn`Ox`duAP
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@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C@H]3[C]4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-8-5-3-2-4(6(5)8)9-7(3)8/h3-7H,1H3/t3-,4+,5-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HFUCFPQDYHDNDU-XAZAIFFQSA-N