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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38533
Molecular Scaffold
dit@@DjVoJkfEjjjdRT`@
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@H]1C2)[C@]11C2=CCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-4-9-6-8(9)5-7(9)3-1/h3,8H,1-2,4-6H2/t8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ASLNFQRDVIVWJE-RKDXNWHRSA-N