| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 14 | No |
Popular Name: 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one 4-(2,6,6-Trimethylcyclohex-1-en-…
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CAS Numbers: 14901-07-6 , 79-77-6 , 8013-90-9 , [79-77-6]
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
(E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
(E)-beta-Ionone; beta-E-Ionone; beta-Ionon; beta-Ionone; beta-ionone; trans-beta-Ionone
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
4-(2,6,6-Trimethyl-1-Cyclohexenyl)-3-Buten-2-One
79-77-6; C12287; beta-Ionone; trans-beta-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) | 3.45 | 7.96 | -4.81 | 0 | 1 | 0 | 17 | 192.302 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 49? | Alfa-Aesar |
| Melting_Point | 49° | Alfa-Aesar |
| MP | 49°C | Indofine |
| BP [°C] | 126 - 128 (p=12 torr) | Acros Organics |
| Boiling_Point | 126-128?/12mm | Alfa-Aesar |
| Boiling_Point | 126-128°/12mm | Alfa-Aesar |
| BP | 151 / 24 | TCI |
| Purity | 95% | Fluorochem |
| UniProt Database Links | CCD7_ARATH; CCD7_ORYSJ | ChEBI |
| Patent Database Links | EP1705171; US2003194514; US2007189984; WO2007096409 | ChEBI |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Description | Species |
|---|---|
| Retinoid metabolism and transport |
