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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
38549
Molecular Scaffold
diLH@@rQQQGJKj[ajjjjZHbrTfWHG|IvC`
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@@]2[C@H]3[C@@H]1O[C@@H]1[C@H]3[C@@H]1[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c1-3-2-5-6(3)7-4(1)8(7)9-5/h1,3-8H,2H2/t3-,4+,5+,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QHVKUIGTLVXTEF-BZFXHQDJSA-N