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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
74628
Molecular Scaffold
daT@@DiYbZn[fjjhdVQir@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
CC1=C[C@H]2[C@@H]3[C@H]2C[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-5-2-7-8-3-6(5)4-9(7)8/h2,6-9H,3-4H2,1H3/t6-,7+,8-,9+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QULXUBYHVIENQU-SPJNRGJMSA-N