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January 28, 2026
C8H14O
Datos Químicos de C8H14O
ID
109166
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C8H14O
Elemental Composition %
C: 34.7826086956522%
H: 60.8695652173913%
O: 4.34782608695652%
N: 0%
Weight
126.198
Programa de Cálculo
G16
SMILES
CCC1=CC[C@@H](C)[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14O/c1-3-7-5-4-6(2)8(7)9/h5-6,8-9H,3-4H2,1-2H3/t6-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OTNGMKYGHIXFSR-HTRCEHHLSA-N