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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
39822
Molecular Scaffold
ditH@@RfyXPfxZjjjrEbI@@
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@]11[C@@H]2CCC[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-6-4-7(3-1)8(6)5-9-8/h6-7H,1-5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HNAVWEDLOQDVAK-RNFRBKRXSA-N