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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
16946
Molecular Scaffold
dnD@@DiYpjYjjdQY@@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
CC1=C[C@@H]2C[C@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h4,7-8H,2-3,5H2,1H3/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HTENSGOZPYEMCG-JGVFFNPUSA-N