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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
8101
Molecular Scaffold
gGp`@dfWDujjf`@
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@@H]([C@@H]12)[C@]2(C)OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-3-4-5(7)8-6(3,4)2/h3-4H,1-2H3/t3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BCPLSXHDPCWNRN-KODRXGBYSA-N