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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
86207
Molecular Scaffold
gFp@DiTujh@
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=C[C@@H](C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-7-4-5-8(2)9(3)6-7/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GLAJVFVWRKTVLL-VGMNWLOBSA-N