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January 28, 2026
C6H12O2
Datos Químicos de C6H12O2
ID
7643
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C6H12O2
Elemental Composition %
C: 30%
H: 60%
O: 10%
N: 0%
Weight
116.159
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]1O[C@H](C)C1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O2/c1-4-3-6(8-4)5(2)7/h4-7H,3H2,1-2H3/t4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XSIFEVIKHMCDKZ-KVQBGUIXSA-N