Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
101112
Molecular Scaffold
gJq@@eLmcUThl`@
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](CO)[C@@]12OC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-5(3-8)7-2-6(7)4-9-7/h5-6,8H,2-4H2,1H3/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRLTWPVJGVPYKX-LYFYHCNISA-N