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January 28, 2026
C6H10O2
Datos Químicos de C6H10O2
ID
18602
Molecular Scaffold
dnDH@@RfWJIjjjREb@
Molecular Formula
C6H10O2
Elemental Composition %
C: 33.3333333333333%
H: 55.5555555555556%
O: 11.1111111111111%
N: 0%
Weight
114.143
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2OCC[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10O2/c7-5-3-4-1-2-8-6(4)5/h4-7H,1-3H2/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZURWJYYVQFIQKS-NGJCXOISSA-N