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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
52303
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
O=CCC[C@@H]1C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-7-3-6-8-4-1-2-5-8/h1,4,7-8H,2-3,5-6H2/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VNADXVBCKKQNLX-MRVPVSSYSA-N