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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
114953
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CC[C@@H]1CC(CC)=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-3-8-5-6-9(4-2)7-8/h5,9H,3-4,6-7H2,1-2H3/t9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SVWDJCFLZRHIOI-SECBINFHSA-N