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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
19441
Molecular Scaffold
daT@@DjfdkB[jjji@dH@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C(C1)[C@]11[C@@]2(CC2)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-2-7(1)5-6-8(7)3-4-8/h1-6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KHCZAHBPHDGNJP-UHFFFAOYSA-N