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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38191
Molecular Scaffold
diL@@DjfmFSbFajjjjHIBRB`@
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@]2([C@@H](C3)C4)[C@@]34C[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-6-2-9(3-6)7-4-8(1,9)5-7/h6-7H,1-5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HUEMXWPCWSYULI-UHFFFAOYSA-N