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January 28, 2026
C8H16
Datos Químicos de C8H16
ID
6134
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
C[C@@H]1[C@H](C)C(C)(C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16/c1-6-5-8(3,4)7(6)2/h6-7H,5H2,1-4H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KBRJJYMCIIXFCC-RQJHMYQMSA-N