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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
18399
Molecular Scaffold
dadH@@ReYijzjjiLUP@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C1[C@H]2[C@@H]1CCCOC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-2-6-4-7(6)5-8-3-1/h6-7H,1-5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JSNXJVGXVJLWSI-RNFRBKRXSA-N