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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
41559
Molecular Scaffold
dit@@DiY_JInEjjjbQXbcH@
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@H]2[C@H](C3)C=C[C@H]3[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-7-5-6(1)8-3-4-9(7)8/h1-2,6-9H,3-5H2/t6-,7-,8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XSKXEKKIOLQKBQ-XSPKLOCKSA-N