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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
19614
Molecular Scaffold
dfD@@DjYBrbjjjbAQBeH@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@H]2[C@@H](C)[C@@H]3[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-3-5-4(2)7-6(3)8(5)7/h3-8H,1-2H3/t3-,4-,5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBHQEAMGGJLRAO-CUYQCCFGSA-N