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January 28, 2026
C8H16
Datos Químicos de C8H16
ID
12699
Molecular Scaffold
gKP@DiZj@@
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@@H](C)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16/c1-6-4-5-7(2)8(6)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VCWNHOPGKQCXIQ-RNLVFQAGSA-N