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January 28, 2026
C5H12O2
Datos Químicos de C5H12O2
ID
2552
Molecular Formula
C5H12O2
Elemental Composition %
C: 26.3157894736842%
H: 63.1578947368421%
O: 10.5263157894737%
N: 0%
Weight
104.148
Programa de Cálculo
G16
SMILES
CC[C@@H](CO)OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H12O2/c1-3-5(4-6)7-2/h5-6H,3-4H2,1-2H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IPUDBCXGMBSQGH-YFKPBYRVSA-N