Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
111767
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C7H12O2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 9.52380952380952%
N: 0%
Weight
128.17
Programa de Cálculo
G16
SMILES
CO[C@@H]([C@H]1CC2)[C@@]12OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-8-6-5-3-4-7(5,6)9-2/h5-6H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YVMUGAKILRULJW-XVMARJQXSA-N