Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
83886
Molecular Scaffold
dnD@@DjWcJZjjdAP`@
Molecular Formula
C7H12O2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 9.52380952380952%
N: 0%
Weight
128.17
Programa de Cálculo
G16
SMILES
O[C@@H]([C@H]1CCC2)[C@@H]1[C@@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c8-5-3-1-2-4-6(5)7(4)9/h4-9H,1-3H2/t4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VMQIAOWMJMSBON-MVIOUDGNSA-N