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January 28, 2026
C5H9OCHHH
Datos Químicos de C5H9OCHHH
ID
1513
Molecular Formula
C5H9OCHHH
Elemental Composition %
C: 31.5789473684211%
H: 63.1578947368421%
O: 5.26315789473684%
N: 0%
Weight
100.16
Programa de Cálculo
G16
SMILES
CCC(C[CH2])=O.[H].[H].[H].[C]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9O.CH4.3H2/c1-3-5(6)4-2;;;;/h1,3-4H2,2H3;1H4;3*1H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ULBZGYJBSXYPSH-UHFFFAOYSA-N