Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
12263
Molecular Scaffold
gKQ@@dsbuP@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
CC[C@@H](C[C@H]1C)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-3-6-4-5(2)7(6)8/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HIBKMNUIFNOBGT-WDSKDSINSA-N