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January 28, 2026
C8H16
Datos Químicos de C8H16
ID
5814
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C8H16
Elemental Composition %
C: 33.3333333333333%
H: 66.6666666666667%
O: 0%
N: 0%
Weight
112.215
Programa de Cálculo
G16
SMILES
CC1(C)CC(C)(C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16/c1-7(2)5-8(3,4)6-7/h5-6H2,1-4H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VIJZZJKGTNSBLL-UHFFFAOYSA-N