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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
17854
Molecular Scaffold
daTD@@YJZuJpfzjjjrIdI@@
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@@]2([C@@H]3OC[C@H]23)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-2-8-6(1)4-3-7-5(4)6/h4-5H,1-3H2/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JRMSNZKOIATJTP-NGJCXOISSA-N