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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
19584
Molecular Scaffold
dnd@@DjYqbhfjjjHIBJL`@
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]2[C@H](C3)[C@H]3[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-4-5-2-6(4)8-3-7(5)8/h4-8H,2-3H2,1H3/t4-,5+,6-,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GHTBDZKGRUARDY-TWDPBLFUSA-N