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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
72082
Molecular Scaffold
daT@@DiYbZn[fjjkDfKh@
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]2C3)[C@H]2C=C[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-9-5-6-2-3-7(9)8(9)4-6/h2-3,6-8H,4-5H2,1H3/t6-,7+,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MPPPWIIJXHOHRE-XAVMHZPKSA-N