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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
93947
Molecular Scaffold
dad@@DjYRinjjj@@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
C[C@@H](CC1)C[C@H]1C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-7-2-3-9(6-7)8-4-5-8/h7-9H,2-6H2,1H3/t7-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DGEVLARDJYTSJI-APPZFPTMSA-N