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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
14362
Molecular Scaffold
daT@@Djfhj[jjjk@dJd@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C1[C@]2(CCC3)[C@@H]3[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-2-7-6-4-8(7,3-1)5-6/h6-7H,1-5H2/t6?,7-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NITIVLAGXGDLGD-WTIBDHCWSA-N