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January 28, 2026
C8H16O
Datos Químicos de C8H16O
ID
64477
Molecular Scaffold
gOq@@eJm]UT@@
Molecular Formula
C8H16O
Elemental Composition %
C: 32%
H: 64%
O: 4%
N: 0%
Weight
128.214
Programa de Cálculo
G16
SMILES
CC1(C)COCCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16O/c1-8(2)5-3-4-6-9-7-8/h3-7H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NSSWBAGSXGXAOF-UHFFFAOYSA-N