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January 28, 2026
C8H16
Datos Químicos de C8H16
ID
13498
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
CC(C)[C@@H]1[C@H](C)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16/c1-6(2)8-5-4-7(8)3/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VQHGXTXTHKMUJW-HTQZYQBOSA-N