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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
40751
Molecular Scaffold
ditH@@RgfxRfxZjjjJEbJM@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C1O[C@H]1[C@@H]1[C@H](CC2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-6-5(1)3-7(6)8-4-9-8/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QMLUWHGUMBTHRK-YWIQKCBGSA-N