Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
84850
Molecular Scaffold
dad@@DiUjZnZjjPiR@
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]1C=CC[C@H]2C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-8-3-1-2-6-4-7(8)5-6/h1,3,6-9H,2,4-5H2/t6?,7?,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JDQFRWSXOAOJKU-RRQHEKLDSA-N