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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
11405
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
CC(C1)=CC[C@@H]1OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-6-3-4-7(5-6)8-2/h3,7H,4-5H2,1-2H3/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HRNSMAQUYFIETK-ZETCQYMHSA-N