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January 28, 2026
C5H6O
Datos Químicos de C5H6O
ID
718
Molecular Scaffold
dfDH@@RfTsJJjjjJDdqU@@
Molecular Formula
C5H6O
Elemental Composition %
C: 41.6666666666667%
H: 50%
O: 8.33333333333333%
N: 0%
Weight
82.1016
Programa de Cálculo
G16
SMILES
C1[C@@H]2O[C@H]3[C@@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O/c1-2-4-3(1)6-5(2)4/h2-5H,1H2/t2-,3+,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PMRHMTZOOMXJKT-LECHCGJUSA-N