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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
68941
Molecular Scaffold
dfD@@DjVLPbjjjdRD`@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
C[C@](C1)([C@H]2[C@@H]3C2)[C@@]13C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-7-3-8(7,4-9)6-2-5(6)7/h4-6H,2-3H2,1H3/t5-,6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QLRZQXYLNSNNMM-NGJRWZKOSA-N