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January 28, 2026
C8H17N
Datos Químicos de C8H17N
ID
123015
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C8H17N
Elemental Composition %
C: 30.7692307692308%
H: 65.3846153846154%
O: 0%
N: 3.84615384615385%
Weight
127.23
Programa de Cálculo
G16
SMILES
CCCCC[C@@H]1N(C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H17N/c1-3-4-5-6-8-7-9(8)2/h8H,3-7H2,1-2H3/t8-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GGAYGPXRUVKNBK-VEDVMXKPSA-N