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January 28, 2026
C4H8O2
Datos Químicos de C4H8O2
ID
624
Molecular Scaffold
eO@Hyj@
Molecular Formula
C4H8O2
Elemental Composition %
C: 28.5714285714286%
H: 57.1428571428571%
O: 14.2857142857143%
N: 0%
Weight
88.1055
Programa de Cálculo
G16
SMILES
CO[C@@H](C1)[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8O2/c1-6-4-2-3(4)5/h3-5H,2H2,1H3/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IBHHQAVKBOJGSJ-IMJSIDKUSA-N