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January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
82296
Molecular Scaffold
gGp@DjVXvjjPTP@
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@@](C[C@@H]1[C@H]2C1)([C@@H]2O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-7(9)3-4-2-5(4)6(7)8/h4-6,8-9H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IRSQZQJIWHONQE-XZBKPIIZSA-N