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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
63202
Molecular Scaffold
dnD@@DiYIjYjjdRL`@
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@]1(C=C[C@H]2C[C@@H]1C2)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-8(9)3-2-6-4-7(8)5-6/h2-3,6-7,9H,4-5H2,1H3/t6?,7?,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JMOAJWMAYISXNQ-KAVNDROISA-N