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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
71199
Molecular Scaffold
daT@@DiYrhf[fjjkDaJh@
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[C@@H]23)[C@@H]3[C@@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-9-4-2-3-6-7(5-9)8(6)9/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
BDQAFHWNRLRIOZ-BGZDPUMWSA-N