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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
111283
Molecular Scaffold
gJp@DjYdZjiD@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CC[C@@H]1[C@H](C)[C@@]2(C)[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-4-7-6(2)9(3)5-8(7)9/h6-8H,4-5H2,1-3H3/t6-,7-,8+,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KRPUWSOEGMTRJY-MAUMQABQSA-N