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January 28, 2026
C6H12O2
Datos Químicos de C6H12O2
ID
12420
Molecular Scaffold
gFp@DiTvjh@
Molecular Formula
C6H12O2
Elemental Composition %
C: 30%
H: 60%
O: 10%
N: 0%
Weight
116.159
Programa de Cálculo
G16
SMILES
O[C@H](CCCC1)[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PFURGBBHAOXLIO-OLQVQODUSA-N