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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
73677
Molecular Scaffold
dad@@DjYRZnjjj@@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
C[C@]1(CCC2)[C@@H]2CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-9-6-2-4-8(9)5-3-7-9/h8H,2-7H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VQJIHNAKRCFSGI-UHFFFAOYSA-N