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January 28, 2026
C8H14O
Datos Químicos de C8H14O
ID
91380
Molecular Scaffold
dnDH@@RfWJIjjjREb@
Molecular Formula
C8H14O
Elemental Composition %
C: 34.7826086956522%
H: 60.8695652173913%
O: 4.34782608695652%
N: 0%
Weight
126.198
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@@H]2O[C@H](C)C[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14O/c1-5-3-7-4-6(2)9-8(5)7/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CMLFOTXKHWSPHA-XUTVFYLZSA-N