| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2008 | 10 | No |
Popular Name: Dimedone Dimedone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 126-81-8 , 3471-13-4 , 7324-55-2 , N/A , [126-81-8]
3-Hydroxy-5,5-dimethylcyclohex-2-enone
5,5'-DIMETHYLCYCLOHEXANE-1,3-DIONE
5,5-Dimethyl-1,3-cyclohexanedione
5,5-Dimethyl-1,3-cyclohexanedione, 99%
5,5-Dimethylcyclohexa-1,3-diene-1,3-diol
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.97 | 0.08 | -5.29 | 2 | 2 | 0 | 40 | 140.182 | 0 | ↓ |
| Ref Reference (pH 7) | 1.23 | 3.84 | -42.14 | 0 | 2 | -1 | 40 | 139.174 | 0 | ↓ |
| Mid Mid (pH 6-8) | 0.48 | 4.06 | -9.48 | 0 | 2 | 0 | 34 | 140.182 | 0 | ↓ |
| Mid Mid (pH 6-8) | 1.23 | 2.15 | -8.72 | 1 | 2 | 0 | 37 | 140.182 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mp | 146 - 148 | MolMall (formerly Molecular Diversity Preservation International) |
| MP | 146-148° | Oakwood Chemical |
| Melting_Point | 146-150? | Alfa-Aesar |
| Melting_Point | 146-150° | Alfa-Aesar |
| Mp [°C] | 147 - 150 | Acros Organics |
| MP | 149 | TCI |
| MP | 149 - 151 | Enamine Building Blocks |
| MP | 149...151 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
