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January 28, 2026
C7H15NO
Datos Químicos de C7H15NO
ID
99744
Molecular Formula
C7H15NO
Elemental Composition %
C: 29.1666666666667%
H: 62.5%
O: 4.16666666666667%
N: 4.16666666666667%
Weight
129.202
Programa de Cálculo
G16
SMILES
CC[C@@H](C(C)C)C(N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H15NO/c1-4-6(5(2)3)7(8)9/h5-6H,4H2,1-3H3,(H2,8,9)/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MIWKMBLORLMHOJ-LURJTMIESA-N