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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
47975
Molecular Scaffold
gJp@DjYdZjiH@
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=CC#C[C@]1(C2)[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-5-1-3-8-4-2-7(8)6-8/h5,7H,2,4,6H2/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTXVZTGIIPSSKA-YUMQZZPRSA-N