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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
39914
Molecular Scaffold
diLH@@RfyxRfknFjjjjhfRdty@aBsl@
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@@]11[C@H]([C@@H]2C3)[C@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c1-4-2-8(3-9-8)7-5(1)6(4)7/h2,4-7H,1,3H2/t4-,5+,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DRIXQAKDSGSZHO-HNEXDWKRSA-N