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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
78112
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
C[C@@H]1[C@]2(C)[C@H]1C(C)(C)C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-6-7-8(2,3)5-9(6,7)4/h6-7H,5H2,1-4H3/t6-,7-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PLHQSEAKZZHBRF-ZXFLCMHBSA-N