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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
80561
Molecular Scaffold
gGp@DjVXvjjd`@
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@@H](C)C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-6-4-8-7(2)9(8,3)5-6/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
QHSOTKNGHWYMFQ-KZVJFYERSA-N