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January 28, 2026
C8H14O
Datos Químicos de C8H14O
ID
121208
Molecular Scaffold
gBP@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
CCC[C@@H](CC1)[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14O/c1-2-3-7-4-5-8(7)6-9/h6-8H,2-5H2,1H3/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MDLIKORETSQSPZ-YUMQZZPRSA-N