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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
12984
Molecular Scaffold
dnDD@@YIfRhfZjjB`@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
C[C@](C1)([C@@H]1OC1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-6-2-5(6)8-3-4(6)7/h5H,2-3H2,1H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NNFUUYYVADRMCO-PHDIDXHHSA-N