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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
95501
Molecular Scaffold
gOp@DiUkZj`@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
C[C@@H]1C[C@H](C)C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-8-5-3-4-6-9(2)7-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CFHWWOAGLLGEKD-RKDXNWHRSA-N