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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19922
Molecular Scaffold
daTH@@RfvSJYnjjjbaXbSHG|IfU`
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@@H]3OC[C@]3[CH][C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9O/c1-4-2-6(4)7-5(1)3-8-7/h1,4-7H,2-3H2/t4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPQJHTFVGMZHSN-MVIOUDGNSA-N