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January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
104276
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C7H12O2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 9.52380952380952%
N: 0%
Weight
128.17
Programa de Cálculo
G16
SMILES
C[C@@](CO)(CC1)[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-7(5-9)3-2-6(7)4-8/h4,6,9H,2-3,5H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OFZVAVUQCLAGIS-BQBZGAKWSA-N