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[S-(Z,E)]-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-diensure
ABA · S-ABA · ABK · DORMIN · (S)-(+)-ABSCISIC ACID · (+)-ABA · (+)-abscisinii · 4-Bromo-5-chloroquinoline
![Molekülstruktur von [S-(Z,E)]-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-diensure](/img/chemical/5280896.png)
Identifikatoren & physikalische Daten
| CAS No. | 21293-29-8 |
|---|---|
| Summenformel | C15H20O4 |
| Durchschnittliche Molmasse | 264,32 g/mol |
| Monoisotopische Masse | 264,13615912 g/mol |
| SMILES | CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O |
| InChIKey | JLIDBLDQVAYHNE-YKALOCIXSA-N |
| PubChem CID | 5280896 |
| ChEMBL | CHEMBL288040 |
| ChEBI | CHEBI:2365 |
| EC No. | 244-319-5 |
| DTXSID | DTXSID0036766 |
| Lokaler Name | [S-(Z,E)]-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-diensure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 494 |
| Collision Cross Section | 174.4 Ų [M-H]- [CCS Type: DTMethod: stepped-field]173.8 Ų [M-H]- |
| Schmelzpunkt | 188 °C |
| Siedepunkt | 327.55°C (rough estimate) |
| Dichte | 1.0583 (rough estimate) |
| Brechungsindex | 410 ° (C=0.2, EtOH) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Ethanol (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Off-white powder |
| pKa (Säurekonstante) | 4.87±0.33(Predicted) |
| Farbe | White to Pale Yellow |
| Merck | 14,11 |
| BRN | 2698956 |
| Stabilität | Light Sensitive |
| InChI | 1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 |
| InChIKey | JLIDBLDQVAYHNE-WEYXYWBQSA-N |
| SMILES | CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O |
| LogP (Verteilungskoeffizient) | 1.896 (est) |
| CAS Datenbank | 21293-29-8(CAS DataBase Reference) |
| EPA chemische Informationen | 2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)- (21293-29-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 1.4% (2 of 140) of reports.H400 (97.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] |
|---|---|
| Regulatorische Informationen | Commission Regulation (EU) No 188/2011Abscisic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Aquatic Acute 1 (97.9%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| RTECS-Nr. | RZ2475100 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Aquatic Acute 1Aquatic Chronic 1 |
Anwendungen & Verwendung
Verwenden
(+)-Abscisic acid is the natural isomer of the abscission-accelerating plant hormone and a plant growth regulator that exhibits multiple physiological effects, including inducing plant dormancy, inhibiting seed germination and plant growth, and stimulating stomatal closure.