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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
16829
Molecular Scaffold
dnDH@@RYdjIfjjQDT@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
O[C@@H](C1)[C@H](C2)[C@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c7-5-2-6(8)4-1-3(4)5/h3-5,7H,1-2H2/t3-,4+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKXBYOBYLSXGKF-MROZADKFSA-N