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January 28, 2026
C8H18O
Datos Químicos de C8H18O
ID
118061
Molecular Formula
C8H18O
Elemental Composition %
C: 29.6296296296296%
H: 66.6666666666667%
O: 3.7037037037037%
N: 0%
Weight
130.23
Programa de Cálculo
G16
SMILES
CCC[C@@H](C)[C@@H](C)OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H18O/c1-5-6-7(2)8(3)9-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SPQMXSAGHRUFLA-HTQZYQBOSA-N