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January 28, 2026
C8H16O
Datos Químicos de C8H16O
ID
112730
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C8H16O
Elemental Composition %
C: 32%
H: 64%
O: 4%
N: 0%
Weight
128.214
Programa de Cálculo
G16
SMILES
CC[C@H]1O[C@@H](C)C1(C)C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16O/c1-5-7-8(3,4)6(2)9-7/h6-7H,5H2,1-4H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ACZFAMYNJFYBRZ-RNFRBKRXSA-N