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January 28, 2026
C5H12O
Datos Químicos de C5H12O
ID
292
Molecular Formula
C5H12O
Elemental Composition %
C: 27.7777777777778%
H: 66.6666666666667%
O: 5.55555555555556%
N: 0%
Weight
88.1493
Programa de Cálculo
G16
SMILES
CC(C)[C@@H](C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MXLMTQWGSQIYOW-RXMQYKEDSA-N