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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
20182
Molecular Scaffold
daT@@DjY|hj[jjjh`dHiT@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C1[C@H](CCC2)[C@@H]3[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-2-5-4-7-6(3-1)8(5)7/h5-8H,1-4H2/t5-,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FKGREBDEZCEKHV-DKXJUACHSA-N