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January 28, 2026
C6H12
Datos Químicos de C6H12
ID
473
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H12
Elemental Composition %
C: 33.3333333333333%
H: 66.6666666666667%
O: 0%
N: 0%
Weight
84.1613
Programa de Cálculo
G16
SMILES
C[C@H]1[C@@H](C)[C@H]1C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12/c1-4-5(2)6(4)3/h4-6H,1-3H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PSGQRAAEZLHVDT-UHFFFAOYSA-N