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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
41211
Molecular Scaffold
diT@@DjUVnXZjji@ePG|DFQeXN@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C(C1)[CH][C@]2C[C@]1[CH]CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-3-8-5-2-6-9(4-1)7-8/h3,6,8-9H,1-2,4-5,7H2/t8-,9-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MRZBSYJNQQZSBG-KYZUINATSA-N