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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
39583
Molecular Scaffold
diT@@DiYTfxVjjeDQP@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C1C=C[C@H]2[C@H]1C=CCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1,3-4,7-9H,2,5-6H2/t8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XOKYBNQQPOTRHZ-DTWKUNHWSA-N