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January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
112125
Molecular Scaffold
gFp@DiTujh@
Molecular Formula
C7H12O2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 9.52380952380952%
N: 0%
Weight
128.17
Programa de Cálculo
G16
SMILES
OC[C@H]1C=CCC[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c8-5-6-3-1-2-4-7(6)9/h1,3,6-9H,2,4-5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SGPUXFLHAKBYQZ-RNFRBKRXSA-N