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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
81050
Molecular Scaffold
gJq@@eLlcUT@@
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]1[C@@]2(C(C)=O)O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-4-6-3-7(4,9-6)5(2)8/h4,6H,3H2,1-2H3/t4-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WAKKGQNZWWGDOD-QXRNQMCJSA-N