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January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
121058
Molecular Scaffold
gFq@@drfmU@@
Molecular Formula
C7H12O2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 9.52380952380952%
N: 0%
Weight
128.17
Programa de Cálculo
G16
SMILES
COC[C@@H](CC1)CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-9-5-6-2-3-7(8)4-6/h6H,2-5H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VODWVODTWFOXGS-ZCFIWIBFSA-N