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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
18458
Molecular Scaffold
gGp`@dfWDujjVQ`@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
CC[C@H]([C@H]12)[C@H]2OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-2-3-4-5(3)8-6(4)7/h3-5H,2H2,1H3/t3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XTNCDGJSWPGQES-VPENINKCSA-N