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January 28, 2026
C6H14O
Datos Químicos de C6H14O
ID
1131
Molecular Formula
C6H14O
Elemental Composition %
C: 28.5714285714286%
H: 66.6666666666667%
O: 4.76190476190476%
N: 0%
Weight
102.176
Programa de Cálculo
G16
SMILES
CC(C)C[C@@H](C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WVYWICLMDOOCFB-ZCFIWIBFSA-N