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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
13880
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
C[C@H]([C@@H]1C=CCC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-6(8)7-4-2-3-5-7/h2,4,6-8H,3,5H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MHUFECHMNUSOGN-RNFRBKRXSA-N