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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
41599
Molecular Scaffold
dit@@Di^WBinEjjjdiM@@
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@H]2C3(CC=CC3)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-6-9(5-1)7-3-4-8(7)9/h1-2,7-8H,3-6H2/t7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OGOFVOJSQJSPJX-OCAPTIKFSA-N