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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38819
Molecular Scaffold
dit@@DiUdj[fEjjjlJTf`@
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@@]11[C@H]2CC=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-4-9-6-8(9)5-7(9)3-1/h1-2,7-8H,3-6H2/t7-,8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JPTDVAIQJDENSV-IWSPIJDZSA-N