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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
41666
Molecular Scaffold
ditH@@RfU|JnxZjijJIbJ`_peYv@
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([CH]1)O[C@H]2[C@H]3C=C[C@]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c1-2-6-7-5(1)3-4-9-8(6)7/h1-3,5-8H,4H2/t5-,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZXXIMNIHHKGDGU-YWIQKCBGSA-N