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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
31949
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CCc1ccc(CC)o1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-3-7-5-6-8(4-2)9-7/h5-6H,3-4H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OKYQOKFZRFUBJX-UHFFFAOYSA-N