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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
37083
Molecular Scaffold
diL@@DjfeJpjEnjjjjHIDQU@@
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)[C@]11[C@]2(CC2)[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-8(1)6-5-7(6)9(8)3-4-9/h6-7H,1-5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CVVAIKRIUSMKLX-RNFRBKRXSA-N