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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
12963
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1C[C@H]2C)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-4-3-6-5(2)7(4,6)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
CFXOSRDCRZDPQV-DBRKOABJSA-N