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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
15598
Molecular Scaffold
gKP@DiZj@@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@@H](CCC1)[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-6-3-2-4-7(6)5-8/h5-7H,2-4H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VPIXRTSTGGIYQW-BQBZGAKWSA-N