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January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
77925
Molecular Scaffold
gJp@DjTZj`@
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]([C@H]1[C@H]2O)[C@@]2(C)[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-3-4-5(8)7(3,2)6(4)9/h3-6,8-9H,1-2H3/t3-,4-,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AGJSXFFYQAMBAR-VEIUFWFVSA-N