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January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
14213
Molecular Scaffold
dfDH@@RfTsJJjjjRET@
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@]1([C@@H]2C3)O[C@@H]3[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-5-3-2-4(8-5)6(3,5)7/h3-4,7H,2H2,1H3/t3-,4+,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YSNMZNAUTMUVHR-KCDKBNATSA-N