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January 28, 2026
C4H9NO
Datos Químicos de C4H9NO
ID
314
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C4H9NO
Elemental Composition %
C: 26.6666666666667%
H: 60%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
87.1215
Programa de Cálculo
G16
SMILES
CN(C1)CC1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H9NO/c1-5-2-4(6)3-5/h4,6H,2-3H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IJVQAJHYYRVZNE-UHFFFAOYSA-N