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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
16623
Molecular Scaffold
gGq@@eJqFuSRbT@
Molecular Formula
C7H10O
Elemental Composition %
C: 38.8888888888889%
H: 55.5555555555556%
O: 5.55555555555556%
N: 0%
Weight
110.155
Programa de Cálculo
G16
SMILES
C[C@@H]1C(C)=C[C@@H]2O[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-4-3-6-7(8-6)5(4)2/h3,5-7H,1-2H3/t5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PQFNKBANMNCILB-XVMARJQXSA-N