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January 28, 2026
C5H12O
Datos Químicos de C5H12O
ID
394
Molecular Formula
C5H12O
Elemental Composition %
C: 27.7777777777778%
H: 66.6666666666667%
O: 5.55555555555556%
N: 0%
Weight
88.1493
Programa de Cálculo
G16
SMILES
CCC(CC)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AQIXEPGDORPWBJ-UHFFFAOYSA-N