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January 28, 2026
C8H14O
Datos Químicos de C8H14O
ID
42039
Molecular Scaffold
diTH@@ReUZ[ajjjdjL`@
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(C1)[C@H]2[C@@H]1CCOCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14O/c1-2-8-4-6-9-5-3-7(1)8/h7-8H,1-6H2/t7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AIOIDAUBSCTLSW-OCAPTIKFSA-N