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January 28, 2026
C6H12O
Datos Químicos de C6H12O
ID
2292
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C6H12O
Elemental Composition %
C: 31.5789473684211%
H: 63.1578947368421%
O: 5.26315789473684%
N: 0%
Weight
100.16
Programa de Cálculo
G16
SMILES
CCC[C@@H]1OCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O/c1-2-3-6-4-5-7-6/h6H,2-5H2,1H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KJPUWZVESPGSAG-LURJTMIESA-N