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January 28, 2026
C4H6O2
Datos Químicos de C4H6O2
ID
451
Molecular Scaffold
gFp`@TfTujh@
Molecular Formula
C4H6O2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 16.6666666666667%
N: 0%
Weight
86.0896
Programa de Cálculo
G16
SMILES
O=C1COCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JLPJFSCQKHRSQR-UHFFFAOYSA-N