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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
66537
Molecular Scaffold
dfd@@DjVDplhjjjj@@
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@@H]2[C@H]3[C@H]4[C@H]12)[C@@]34C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-7-3-4(7)6-5(3)8(6,7)2-9/h2-6H,1H3/t3-,4+,5-,6+,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YCSBYPSBTHPRQZ-CBUHOJLWSA-N