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January 28, 2026
C6H8O
Datos Químicos de C6H8O
ID
2248
Molecular Scaffold
gGq@@dsXfmUTJ@
Molecular Formula
C6H8O
Elemental Composition %
C: 40%
H: 53.3333333333333%
O: 6.66666666666667%
N: 0%
Weight
96.1285
Programa de Cálculo
G16
SMILES
C[C@](C1)([C@@H]1C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O/c1-6-3-4(6)2-5(6)7/h4H,2-3H2,1H3/t4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BAIBGEPBMBODLD-XINAWCOVSA-N