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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
74432
Molecular Scaffold
dnd@@DiYpbZfZjjsHRZ@@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C[C@]12C=C(C)[C@H]3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-5-3-9(2)4-6-7(5)8(6)9/h3,6-8H,4H2,1-2H3/t6-,7+,8-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PQTWNQPYNAYYME-KZVJFYERSA-N