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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
12798
Molecular Scaffold
dnD@@DiUJjYjjdJT`@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@]1(C2)[C@@H]2CC=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-8-5-3-2-4-7(8)6-8/h2-3,7H,4-6H2,1H3/t7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PLWOTRIABUGRSF-SFYZADRCSA-N