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January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
78033
Molecular Scaffold
gGq@@eLxzuUTt@
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@@H]1[C@H]([C@@H]2O)[C@@]2(C)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-4-3-9-7(2)5(4)6(7)8/h4-6,8H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KNKRILSVGPOCPY-DBRKOABJSA-N