Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
95890
Molecular Scaffold
gFp@DiTujh@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C[C@@H](CCC1)C=C1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-7-3-2-4-8(5-7)6-9/h5-7H,2-4H2,1H3/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VHWMVBZKOFEBJW-ZETCQYMHSA-N