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January 28, 2026
C8H16O
Datos Químicos de C8H16O
ID
113703
Molecular Scaffold
eO@Hyj@
Molecular Formula
C8H16O
Elemental Composition %
C: 32%
H: 64%
O: 4%
N: 0%
Weight
128.214
Programa de Cálculo
G16
SMILES
CC[C@@H](C1)[C@@H]1C(C)(C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16O/c1-4-6-5-7(6)8(2,3)9/h6-7,9H,4-5H2,1-3H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NWNVCFFPAHGALJ-RNFRBKRXSA-N