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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
19075
Molecular Scaffold
dfD@@DjVLPbjjjbBQDaH@
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]2[C@@H]([C@@H]3C)[C@@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-3-5-6(3)8-4(2)7(5)8/h3-8H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JPDKELIGMVXVAA-UHFFFAOYSA-N