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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
14558
Molecular Scaffold
gJp@DjYdZjdED@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@@]1([C@@H]2[C@H]1CC2)OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-7(8-2)5-3-4-6(5)7/h5-6H,3-4H2,1-2H3/t5-,6+,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PDQFTRORFRNSDI-ZMONIFLSSA-N