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January 28, 2026
C7H16O
Datos Químicos de C7H16O
ID
6053
Molecular Formula
C7H16O
Elemental Composition %
C: 29.1666666666667%
H: 66.6666666666667%
O: 4.16666666666667%
N: 0%
Weight
116.203
Programa de Cálculo
G16
SMILES
CC[C@](C)(C(C)C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H16O/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RFZHJHSNHYIRNE-SSDOTTSWSA-N