Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
7772
Molecular Scaffold
gFq@@eJfuS@@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@@H]1O[C@H](C)C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-6-4-3-5-7(2)8-6/h3-4,6-7H,5H2,1-2H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BMKTYUNXUYXQDZ-RQJHMYQMSA-N