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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
133847
Molecular Scaffold
datH@@RfYqbjn[jjjjjDbqTf`Ox`duAP
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C[C@@]12[C@@H]([C]3)[C@H]4O[C@@H]3[C@@H]1[C@H]24
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-8-3-2-4-5(8)6(8)7(3)9-4/h3-7H,1H3/t3-,4-,5-,6+,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WTJDIZIJRKSZDA-OKLSXTTOSA-N