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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
16752
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
CCC1=C[C@@H](C2)[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-2-6-3-7-5-8(7)4-6/h3,7-8H,2,4-5H2,1H3/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CXFYWQZPWHSBND-HTQZYQBOSA-N