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January 28, 2026
C4H6O2
Datos Químicos de C4H6O2
ID
693
Molecular Scaffold
gJq@@eKEcUThe@@
Molecular Formula
C4H6O2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 16.6666666666667%
N: 0%
Weight
86.0896
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2O[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6O2/c5-2-1-3-4(2)6-3/h2-5H,1H2/t2-,3+,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MODIQMQLJZJXRP-FLRLBIABSA-N