| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2006 | 14 | No |
Popular Name: alpha-Ionone alpha-Ionone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 127-41-3 , 8013-90-9 , [127-41-3]
(E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(E)-4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-one
(R)-(E)-4,7-Megastigmadien-9-one
127-41-3; C12286; alpha-Ionone
| 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) | 3.13 | 7.97 | -4.99 | 0 | 1 | 0 | 17 | 192.302 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 148 / 28 | TCI |
| Boiling_Point | 237? | Alfa-Aesar |
| Boiling_Point | 237° | Alfa-Aesar |
| Purity | 95% | Fluorochem |
| PUBCHEM_PATENT_ID | EP0247946B1; EP0938851A2; US5786391; WO1999026948A2 | IBM Patent Data |
| Patent Database Links | EP1705171; GB2014030 | ChEBI |
| PUBCHEM_PATENT_ID | WO2000049865A2 | IBM Patent Data |
