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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
103465
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CC[C@]1(C)[C@@]2(C)[C@@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-4-8(2)7-5-6-9(7,8)3/h7H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UGMDYPABGGBMLS-XHNCKOQMSA-N