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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
44104
Molecular Scaffold
ditH@@RYgRhfxVjjjIHRjL`_pcXN@
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=C(C1)[C@H]2[C@H]3[C@]1[CH]C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c9-6-3-4-1-2-5-7(4)8(5)6/h1,4-5,7-8H,2-3H2/t4-,5-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MGNALUUQMFBPFR-XVCLALHZSA-N