Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
94593
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C7H12O2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 9.52380952380952%
N: 0%
Weight
128.17
Programa de Cálculo
G16
SMILES
C[C@H]1OC[C@H]1CC(C)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-5(8)3-7-4-9-6(7)2/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WWSNUVIDKJKIGW-RNFRBKRXSA-N