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January 28, 2026
C6H10O3
Datos Químicos de C6H10O3
ID
116422
Molecular Scaffold
gOp`@dfUkZj`@
Molecular Formula
C6H10O3
Elemental Composition %
C: 31.5789473684211%
H: 52.6315789473684%
O: 15.7894736842105%
N: 0%
Weight
130.142
Programa de Cálculo
G16
SMILES
OC[C@@H](CCCO1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10O3/c7-4-5-2-1-3-9-6(5)8/h5,7H,1-4H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
INFVHKATIBVOFR-RXMQYKEDSA-N