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January 28, 2026
C8H16O
Datos Químicos de C8H16O
ID
116295
Molecular Scaffold
gKQ@@eKcUP@
Molecular Formula
C8H16O
Elemental Composition %
C: 32%
H: 64%
O: 4%
N: 0%
Weight
128.214
Programa de Cálculo
G16
SMILES
CC[C@H]1[C@@H](CC)COC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16O/c1-3-7-5-9-6-8(7)4-2/h7-8H,3-6H2,1-2H3/t7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SZHWHENHJXEKMF-OCAPTIKFSA-N