Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
8429
Molecular Scaffold
gGp@DjVXvjjPTP@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@@]1(C[C@H](C2)[C@H]2C1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-7(8)3-5-2-6(5)4-7/h5-6,8H,2-4H2,1H3/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WTRMLDMHYLQHMM-WDSKDSINSA-N