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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
20029
Molecular Scaffold
gGp@DjYXvjj@@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
OC[C@@H](C1)[C@@H]1C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c8-4-6-3-7(6)5-1-2-5/h5-8H,1-4H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QENGFKJBIVRULH-RNFRBKRXSA-N