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January 28, 2026
C6H8O
Datos Químicos de C6H8O
ID
1852
Molecular Scaffold
gFq@@drfmM@@
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@@H](C1)C=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h2-3,5H,4H2,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
POXLZMAYYAQOLM-YFKPBYRVSA-N