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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38706
Molecular Scaffold
dit@@DiYtf[nEjjjlQMN`@
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@]2(C3)[C@@H]1C[C@@H]3C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-7-4-8-6-9(8,3-1)5-7/h1-2,7-8H,3-6H2/t7-,8+,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BKYRSMAQMDRKPW-YIZRAAEISA-N