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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
77419
Molecular Scaffold
dfDH@@ReXSBJjjjRDd@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C[C@H]1[C@]2(C)[C@@]1(C)[C@@H]1O[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-7(2)5-6(9-5)8(4,7)3/h4-6H,1-3H3/t4-,5-,6+,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ILYFSORHBUMVRP-RWLAIOBWSA-N