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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
41394
Molecular Scaffold
dit@@DiY[BkfEjjjdQX`@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C(C1)[C@@H]2C=C[C@@H]3C12CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-8-4-6-9(8)5-3-7(1)9/h1-2,7-8H,3-6H2/t7-,8+,9?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DFFKJHNAGXEKEC-JVHMLUBASA-N