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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
8532
Molecular Scaffold
dfD@@DjYBRlJjjlaIB`@
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@]3(C)[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-4-6-5-3-8(6,2)7(4)5/h4-7H,3H2,1-2H3/t4-,5+,6+,7-,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATWVTTPQTBGUQO-ODKVQYDOSA-N