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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
43244
Molecular Scaffold
ditH@@RYerZnxVjjjIHTY`_pfXv@
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=C1[C@H](C[C@@H]2C3)[C@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c9-7-3-5-1-4-2-6(7)8(4)5/h3-6,8H,1-2H2/t4-,5-,6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DDNQKCHPRUYDNC-TYQACLPBSA-N