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January 28, 2026
C8H16O
Datos Químicos de C8H16O
ID
109539
Molecular Scaffold
eO@Hyj@
Molecular Formula
C8H16O
Elemental Composition %
C: 32%
H: 64%
O: 4%
N: 0%
Weight
128.214
Programa de Cálculo
G16
SMILES
CC1(C)C(C)(C)C1OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16O/c1-7(2)6(9-5)8(7,3)4/h6H,1-5H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MZFZUTJKJUKTCH-UHFFFAOYSA-N