Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
108622
Molecular Scaffold
gGp@Di[DujjRa`@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CC1=C(CO)C[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-5-7(4-9)2-6-3-8(5)6/h6,8-9H,2-4H2,1H3/t6-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ISOKEVHBOBNKGA-POYBYMJQSA-N