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January 28, 2026
C5H10O
Datos Químicos de C5H10O
ID
637
Molecular Scaffold
eO@Hyj@
Molecular Formula
C5H10O
Elemental Composition %
C: 31.25%
H: 62.5%
O: 6.25%
N: 0%
Weight
86.1334
Programa de Cálculo
G16
SMILES
C[C@H](C1CC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H10O/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DKKVKJZXOBFLRY-SCSAIBSYSA-N