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January 28, 2026
C5H10O
Datos Químicos de C5H10O
ID
564
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C5H10O
Elemental Composition %
C: 31.25%
H: 62.5%
O: 6.25%
N: 0%
Weight
86.1334
Programa de Cálculo
G16
SMILES
CC[C@@H]1OCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H10O/c1-2-5-3-4-6-5/h5H,2-4H2,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GDHROTCPZLVPJT-YFKPBYRVSA-N