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January 28, 2026
C5H8O2
Datos Químicos de C5H8O2
ID
1965
Molecular Scaffold
gKP`@dfVj@@
Molecular Formula
C5H8O2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 13.3333333333333%
N: 0%
Weight
100.117
Programa de Cálculo
G16
SMILES
CC[C@@H](C1)OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O2/c1-2-4-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QTWLQDVFHKLZRA-SCSAIBSYSA-N