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January 28, 2026
C5H10O2
Datos Químicos de C5H10O2
ID
1978
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C5H10O2
Elemental Composition %
C: 29.4117647058824%
H: 58.8235294117647%
O: 11.7647058823529%
N: 0%
Weight
102.132
Programa de Cálculo
G16
SMILES
CO[C@H](C1)C[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H10O2/c1-7-5-2-4(6)3-5/h4-6H,2-3H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OSYROIVZPXZWOK-UHFFFAOYSA-N