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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
12122
Molecular Scaffold
dfD@@DjVLPbjjjdaH`@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@]12[C@@H](C3)[C@]3(C)[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-7-3-5(7)8(2)4-6(7)8/h5-6H,3-4H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IZGXZNVUNXJVGY-UHFFFAOYSA-N