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January 28, 2026
C8H18O
Datos Químicos de C8H18O
ID
118064
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@@H](C)CC)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H18O/c1-4-6-8(9)7(3)5-2/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JMRDKKYZLXDPLN-JGVFFNPUSA-N