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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
17528
Molecular Scaffold
dnd@@DjfRlJfjjjRER@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@@H]2C3(CC3)C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-5-6-4-8(2-3-8)7(5)6/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FZKXGKVOTXHWDF-QYNIQEEDSA-N