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January 28, 2026
C7H16O
Datos Químicos de C7H16O
ID
5892
Molecular Formula
C7H16O
Elemental Composition %
C: 29.1666666666667%
H: 66.6666666666667%
O: 4.16666666666667%
N: 0%
Weight
116.203
Programa de Cálculo
G16
SMILES
CCOCC(C)(C)C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H16O/c1-5-8-6-7(2,3)4/h5-6H2,1-4H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BQMLWEKOSHSOFT-UHFFFAOYSA-N