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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
94608
Molecular Scaffold
dad@@Dj_dInjjj@@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@H](CC2CC2)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-7-2-5-9(7)6-8-3-4-8/h7-9H,2-6H2,1H3/t7-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FTCMFQLRYVPXSA-CBAPKCEASA-N