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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
19915
Molecular Scaffold
dfDH@@ReXSBJjjjJDdqE@@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
CO[C@H]1[C@H]2[C@H]3O[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-7-4-2-3(4)6-5(2)8-6/h2-6H,1H3/t2-,3-,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YNDZKKXTQPSUCV-XKTQNOIPSA-N