Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
108122
Molecular Scaffold
dnd@@DjYRlHfjjjrHdJ@@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
CO[C@]1(C2)[C@H]3[C@@H]2C[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-9-8-4-5-2-6(8)3-7(5)8/h5-7H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YPOBGRWDCFZMQU-CWKFCGSDSA-N