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January 28, 2026
C6H14O3
Datos Químicos de C6H14O3
ID
122976
Molecular Formula
C6H14O3
Elemental Composition %
C: 26.0869565217391%
H: 60.8695652173913%
O: 13.0434782608696%
N: 0%
Weight
134.174
Programa de Cálculo
G16
SMILES
C[C@@H](COCCO)OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H14O3/c1-6(8-2)5-9-4-3-7/h6-7H,3-5H2,1-2H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YEJXEZFLTWDARB-LURJTMIESA-N