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January 28, 2026
C6H13NO
Datos Químicos de C6H13NO
ID
6551
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C6H13NO
Elemental Composition %
C: 28.5714285714286%
H: 61.9047619047619%
O: 4.76190476190476%
N: 4.76190476190476%
Weight
115.175
Programa de Cálculo
G16
SMILES
C[C@H]1N[C@H]1C(C)(C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H13NO/c1-4-5(7-4)6(2,3)8/h4-5,7-8H,1-3H3/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PDYWULNQEBWPKG-CRCLSJGQSA-N