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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
110472
Molecular Scaffold
dnT@@DjYRlKFIjjji`TIEdIM@@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
CC[C@@H]1[C@H]2[C@H]3[C@@H]1[C@@H]1[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-3-4-6-5(3)8-7(4)9(6)8/h3-9H,2H2,1H3/t3-,4-,5-,6-,7+,8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JHBIQYUZICCMTO-SMTNURQPSA-N