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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
66682
Molecular Scaffold
dnT@@DjYRlKFIjjjh`TIEd@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C[C@]1([C@H]23)[C@]2(C)[C@H]2[C@@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-8-4-3-5-6(4)7(8)9(5,8)2/h4-7H,3H2,1-2H3/t4-,5+,6-,7+,8-,9+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VHZWINZITDGEPG-STRDHONQSA-N