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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
78540
Molecular Scaffold
dfDH@@ReXSBJjjjQEd@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1[C@@]2(C)O[C@@H]22)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-3-4-6(2)5(9-6)7(3,4)8/h3-5,8H,1-2H3/t3-,4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SMOHLXYOXCHMFE-XUUWZHRGSA-N