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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
119374
Molecular Scaffold
gJp@DjTZj`@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CCC[C@]1(C2)[C@H](C)[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-3-4-9-5-8(6-9)7(9)2/h7-8H,3-6H2,1-2H3/t7-,8?,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MEXDKLUFAZEJLO-AFPNSQJFSA-N