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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38642
Molecular Scaffold
dit@@DiYdnifEjjjbQXbSH@
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](C2)[C@H]3C=C[C@@H]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-7-4-8-5-9(7)3-6(1)8/h1-2,6-9H,3-5H2/t6-,7-,8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CEIDJAKMAKCTSF-XSPKLOCKSA-N