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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37019
Molecular Scaffold
ditH@@RfYXRnXZjejRHb@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C1C=C[C@]23O[C@@]13CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-3-7-5-2-6-8(7,4-1)9-7/h1-3,5H,4,6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HVLXVKSZXODVJK-UHFFFAOYSA-N