Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
113406
Molecular Scaffold
dnd@@DjfRd[BjjjRHb@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
OC[C@@H](C1)[C@]11[C@@H]2C[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c9-4-7-3-8(7)5-1-6(8)2-5/h5-7,9H,1-4H2/t5?,6?,7-,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SNQVXSPVNYQBJE-DJAIAVIWSA-N