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January 28, 2026
C7H16O2
Datos Químicos de C7H16O2
ID
100294
Molecular Formula
C7H16O2
Elemental Composition %
C: 28%
H: 64%
O: 8%
N: 0%
Weight
132.202
Programa de Cálculo
G16
SMILES
CC[C@@](C)(CO)[C@@H](C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H16O2/c1-4-7(3,5-8)6(2)9/h6,8-9H,4-5H2,1-3H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OXFPHRVNCNWTJZ-RQJHMYQMSA-N