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January 28, 2026
C5H6O2
Datos Químicos de C5H6O2
ID
1944
Molecular Scaffold
gKQ@@dsbuP@
Molecular Formula
C5H6O2
Elemental Composition %
C: 38.4615384615385%
H: 46.1538461538462%
O: 15.3846153846154%
N: 0%
Weight
98.1006
Programa de Cálculo
G16
SMILES
O=CC(C1)CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O2/c6-3-4-1-5(7)2-4/h3-4H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XYLHGAVNKSVSJY-UHFFFAOYSA-N