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January 28, 2026
C5H10O
Datos Químicos de C5H10O
ID
433
Molecular Scaffold
gBP@DiVj`@
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](CC1)[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H10O/c1-4-2-3-5(4)6/h4-6H,2-3H2,1H3/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HVPLFSASJVVSHR-CRCLSJGQSA-N