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January 28, 2026
C6H14O2
Datos Químicos de C6H14O2
ID
5850
Molecular Formula
C6H14O2
Elemental Composition %
C: 27.2727272727273%
H: 63.6363636363636%
O: 9.09090909090909%
N: 0%
Weight
118.175
Programa de Cálculo
G16
SMILES
C[C@@H](CO)C(C)(C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H14O2/c1-5(4-7)6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITZWYSUTSDPWAQ-YFKPBYRVSA-N