| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 9 | No |
Popular Name: octan-2-one octan-2-one
Find On: PubMed — Wikipedia — Google
CAS Numbers: 111-13-7 , 142382-43-2 , [111-13-7]
| 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) | 2.81 | 2.08 | -4.94 | 0 | 1 | 0 | 17 | 128.215 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 16 | Acros Organics |
| MP | 16 - -14 | Enamine Building Blocks |
| MP | 16 - -16 | Enamine Building Blocks |
| Melting_Point | 16? | Alfa-Aesar |
| Melting_Point | 16° | Alfa-Aesar |
| MP | 17 - -16 | Enamine Building Blocks |
| MP | 18 - -16 | Enamine Building Blocks |
| MP | 18...-16 | Enamine Building Blocks |
| Molecular_Solubility | 2.43 | Bitter DB |
| Boiling_Point | 172-173? | Alfa-Aesar |
| Boiling_Point | 172-173° | Alfa-Aesar |
| BP [°C] | 173 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| H phrase | H312: Harmful in contact with skin | Acros Organics |
| H phrase | H312: Harmful in contact with skin; H226: Flammable liquid and vapor | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking | Acros Organics |
| R phrase | R10: Flammable. | Acros Organics |
| R phrase | R10: Flammable.; R21: Harmful in contact with skin. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking.; S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| Target | Vascular endothelial growth factor A(P15692) | Herbal Ingredients Targets |
| Hazard | XN: Harmful | Acros Organics |
