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January 28, 2026
C9H18
Datos Químicos de C9H18
ID
59055
Molecular Scaffold
eO@Hyj@
Molecular Formula
C9H18
Elemental Composition %
C: 33.3333333333333%
H: 66.6666666666667%
O: 0%
N: 0%
Weight
126.242
Programa de Cálculo
G16
SMILES
CC(C)[C@@H]1C(C)(C)[C@@H]1C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H18/c1-6(2)8-7(3)9(8,4)5/h6-8H,1-5H3/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JBZYRTIXRJWHTJ-JGVFFNPUSA-N