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January 28, 2026
C6H8O
Datos Químicos de C6H8O
ID
3348
Molecular Scaffold
dnDH@@RfWJIjjjREbABYeX
Molecular Formula
C6H8O
Elemental Composition %
C: 40%
H: 53.3333333333333%
O: 6.66666666666667%
N: 0%
Weight
96.1285
Programa de Cálculo
G16
SMILES
C1[C@@H]2OC[CH][C@@]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9O/c1-2-6-5(1)3-4-7-6/h3,5-6H,1-2,4H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LDSSFDPTTWJXKP-RITPCOANSA-N