Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
109039
Molecular Scaffold
gGp@Di[DujjRQP@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CCC1=C[C@@H](C2)[C@@H]2[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-2-5-3-6-4-7(6)8(5)9/h3,6-9H,2,4H2,1H3/t6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SBMLDHWTIROBQB-RNJXMRFFSA-N