Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
17840
Molecular Scaffold
gJq@@eLmcUThl`@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
CC(C)[C@@H]1[C@@H]2OC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-4(2)6-5-3-8-7(5)6/h4-7H,3H2,1-2H3/t5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SQAONVLIFLZMTF-FSDSQADBSA-N