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January 28, 2026
C5H8CH3CH
Datos Químicos de C5H8CH3CH
ID
2091
Molecular Formula
C5H8CH3CH
Elemental Composition %
C: 36.8421052631579%
H: 63.1578947368421%
O: 0%
N: 0%
Weight
96.1723
Programa de Cálculo
G16
SMILES
[CH2]C/C=C[CH2].[H].[C].[CH3]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8.CH4.CH3.H2/c1-3-5-4-2;;;/h3,5H,1-2,4H2;1H4;1H3;1H/b5-3-;;;
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MWDLDEYRXOGMJR-FEMJVSHYSA-N