Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
90874
Molecular Scaffold
daT@@DjY|hj[jjjh`TPeR@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
O[C@@H](C1)C[C@H]2[C@H]3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-5-1-4-2-6-7(3-5)8(4)6/h4-9H,1-3H2/t4-,5-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PNUXELVEGKJJCZ-FMDGEEDCSA-N