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January 28, 2026
C6H13NO2
Datos Químicos de C6H13NO2
ID
99757
Molecular Formula
C6H13NO2
Elemental Composition %
C: 27.2727272727273%
H: 59.0909090909091%
O: 9.09090909090909%
N: 4.54545454545455%
Weight
131.174
Programa de Cálculo
G16
SMILES
CC(C)[C@@H](C(N)=O)OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H13NO2/c1-4(2)5(9-3)6(7)8/h4-5H,1-3H3,(H2,7,8)/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BQYYDBAGXFSMRQ-YFKPBYRVSA-N