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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
78052
Molecular Scaffold
gJp@DjYdZjdED@
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](C)[C@@H]2C(C)(C)[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-5-6(2)8-7(5)9(8,3)4/h5-8H,1-4H3/t5-,6+,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HFUWIXVRFOXFKX-SOSBWXJGSA-N