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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
67755
Molecular Scaffold
daTH@@RYerjYnZjZlrTf`@
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@@]1(C=C[C@H]2[C@@H]3[C@@H]12)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-8-3-2-4-5(6(4)8)7(8)9/h2-6H,1H3/t4-,5-,6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WJQOWCKETJTSSS-TYQACLPBSA-N