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January 28, 2026
C8H16O
Datos Químicos de C8H16O
ID
115505
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]1CO[C@@H](CC)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16O/c1-3-7-5-8(4-2)9-6-7/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJPTXFKDNNMTAO-YUMQZZPRSA-N