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January 28, 2026
C8H16
Datos Químicos de C8H16
ID
13713
Molecular Scaffold
eO@Hyj@
Molecular Formula
C8H16
Elemental Composition %
C: 33.3333333333333%
H: 66.6666666666667%
O: 0%
N: 0%
Weight
112.215
Programa de Cálculo
G16
SMILES
CCCC[C@@H]1[C@H](C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16/c1-3-4-5-8-6-7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IWTBNPKBPXCCIV-YUMQZZPRSA-N