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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
11997
Molecular Scaffold
gGp@Di[DujjRQP@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
CC1(C)C=C[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-8(2)4-3-6-5-7(6)8/h3-4,6-7H,5H2,1-2H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CZSZQCFVLZMCGC-RNFRBKRXSA-N