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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
90499
Molecular Scaffold
gJp@DjYdZjiD@
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](C[C@@H]12)[C@]1(C)[C@@H]2C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-5-3-6-7(4-9)8(5,6)2/h4-7H,3H2,1-2H3/t5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MKJQBOPYQSIMLQ-XUTVFYLZSA-N