Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H12O2
Datos Químicos de C7H12O2
ID
104367
Molecular Scaffold
gFq@@drfmU@@
Molecular Formula
C7H12O2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 9.52380952380952%
N: 0%
Weight
128.17
Programa de Cálculo
G16
SMILES
CC[C@@](CCC1)(C1=O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O2/c1-2-7(9)5-3-4-6(7)8/h9H,2-5H2,1H3/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YSXICSZIMOSLJS-SSDOTTSWSA-N