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January 28, 2026
C5H12O2
Datos Químicos de C5H12O2
ID
1107
Molecular Formula
C5H12O2
Elemental Composition %
C: 26.3157894736842%
H: 63.1578947368421%
O: 10.5263157894737%
N: 0%
Weight
104.148
Programa de Cálculo
G16
SMILES
C[C@H](C(C)(C)O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IDEOPBXRUBNYBN-SCSAIBSYSA-N