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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
101192
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
CC[C@@H](C)[C@H]1[C@@H]2[C@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-3-6(2)9-7-4-5-8(7)9/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FFWBDTJLGBBBSZ-HXFLIBJXSA-N