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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38331
Molecular Scaffold
dit@@DiZ{FkjEjjjlRDj`@
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@H]1C2)[C@H]2[C@@]11C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-4-9(3-1)7-5-8(9)6-7/h1,3,7-8H,2,4-6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ILCTYBPXKLLZPU-UHFFFAOYSA-N