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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37491
Molecular Scaffold
diLH@@RfUtKJknFjjjihbSHRi`_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
C([CH]1)[C@H]2[C@H]3[C@@]1[C@@H]1O[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9O/c1-2-4-5-3(1)6-7(4)9-8(5)6/h2-8H,1H2/t3-,4-,5-,6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XDNDLJZHJNEHLE-RWBPMGAUSA-N