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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
18878
Molecular Scaffold
dndH@@Rf_BrjZjjhhfHiR@
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]([C@@H]12)[C@H]3[C@@H]2[C@@H]1OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c7-5-2-1-8-6-3(2)4(5)6/h2-7H,1H2/t2-,3+,4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RBKXPMOEIIRZAQ-RDQKPOQOSA-N