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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
11029
Molecular Scaffold
gGp@Di[DujjaP@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@H]1C=C[C@]2(C)[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-6-3-4-8(2)5-7(6)8/h3-4,6-7H,5H2,1-2H3/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VRJRLEAQZRTKGG-CSMHCCOUSA-N