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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
17189
Molecular Scaffold
dnd@@DjfRd[BjjjRHb@
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@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-5-6-4-7(5)8(6)2-3-8/h5-7H,2-4H2,1H3/t5-,6-,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AQTHAMPROSWXGF-POBXSPIYSA-N