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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38349
Molecular Scaffold
diT@@DiY^nxVjiiDgI@^P
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C1[C@H]2/C=CC/C=C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-4-8-6-9(7-8)5-3-1/h2-5,8-9H,1,6-7H2/b4-2-,5-3?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QIFVZNOAMRIUBG-NSYFGSIISA-N