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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
19092
Molecular Scaffold
daTD@@YJYYBijzjjjJDbrT`@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
C1[C@@H]2O[C@H]1[C@@H]1O[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-3-5-2-6(8-5)4(1)7-3/h3-6H,1-2H2/t3-,4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SWGCTUQTLNMRCS-OMMKOOBNSA-N