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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
80475
Molecular Scaffold
gGp@DjVXvjjPTP@
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]2[C@H](C)[C@H](C)C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-5-4-8-7(3)9(8)6(5)2/h5-9H,4H2,1-3H3/t5-,6-,7-,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPBNWGWRWDPWFS-OKNNCHMLSA-N