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January 28, 2026
C5H8O2
Datos Químicos de C5H8O2
ID
1746
Molecular Scaffold
eO@Hyj@
Molecular Formula
C5H8O2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 13.3333333333333%
N: 0%
Weight
100.117
Programa de Cálculo
G16
SMILES
OC1(CC=O)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O2/c6-4-3-5(7)1-2-5/h4,7H,1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZHEXFLBITCQDBL-UHFFFAOYSA-N