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January 28, 2026
C5H10O2
Datos Químicos de C5H10O2
ID
2297
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C5H10O2
Elemental Composition %
C: 29.4117647058824%
H: 58.8235294117647%
O: 11.7647058823529%
N: 0%
Weight
102.132
Programa de Cálculo
G16
SMILES
COC[C@@H]1OCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H10O2/c1-6-4-5-2-3-7-5/h5H,2-4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LXEVYINJZCJNRC-RXMQYKEDSA-N