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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
18116
Molecular Scaffold
dad@@DjVRinZjjaD@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C1CC2=CCC[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h3,8H,1-2,4-6H2/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGGHTQJCLFQFTA-MRVPVSSYSA-N