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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
115100
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
CC[C@@H]1[C@H](C)CC=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-3-9-7-5-4-6-8(9)2/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SQMKABAKRUDIOX-DTWKUNHWSA-N