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January 28, 2026
C8H14O
Datos Químicos de C8H14O
ID
120949
Molecular Scaffold
gGp@DjWTvjjPeP@
Molecular Formula
C8H14O
Elemental Composition %
C: 34.7826086956522%
H: 60.8695652173913%
O: 4.34782608695652%
N: 0%
Weight
126.198
Programa de Cálculo
G16
SMILES
CCO[C@@H]1[C@H](C2)C[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14O/c1-2-9-8-5-6-3-7(8)4-6/h6-8H,2-5H2,1H3/t6?,7?,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SZSDUCIMIBJAJY-RRQHEKLDSA-N