HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(-)-Valerenic acid
Valerian Acid · Valerenic aci · Valerenic acid · VALERENIC ACID(P) · VALERENIC ACID(AHP) · Valerenic Acid (15 mg) · VALERENIC ACID WITH HPLC · Valerian dry extract HRS
Identifikatoren & physikalische Daten
| CAS No. | 3569-10-6 |
|---|---|
| Summenformel | C15H22O2 |
| Durchschnittliche Molmasse | 234,33 g/mol |
| Monoisotopische Masse | 234,16197994 g/mol |
| SMILES | CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1 |
| InChIKey | FEBNTWHYQKGEIQ-SUKRRCERSA-N |
| PubChem CID | 6440940 |
| ChEMBL | CHEMBL1545045 |
| ChEBI | CHEBI:9921 |
| EC No. | 609-163-8 |
| DTXSID | DTXSID8034089 |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 390 |
| Lipide | Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103] |
| Schmelzpunkt | 134-139°C |
| Siedepunkt | 374.5±21.0 °C(Predicted) |
| Dichte | 1.06±0.1 g/cm3(Predicted) |
| Lagerbedingungen | −20°C |
| Löslichkeit | Chloroform (Slightly), Ethanol (Slightly),Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.88±0.19(Predicted) |
| Farbe | White to Off-White |
| BRN | 3138020 |
| Hauptanwendungen | cleaning productscosmeticsfood and beveragespersonal care |
| InChI | InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 |
| InChIKey | FEBNTWHYQKGEIQ-SUKRRCERSA-N |
| SMILES | C(O)(=O)/C(/C)=C/[C@@H]1CC[C@@H](C)[C@]2([H])C1=C(C)CC2 |
| LogP (Verteilungskoeffizient) | 5.188 (est) |
| CAS Datenbank | 3569-10-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.Not ClassifiedAggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Not Classified |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2916205000 |
| RTECS-Nr. | UD3357700 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Valerenic Acid, acts as a subtype-selective GABAA receptor agonist in neonatal rat brainstem preparations. It can be used for the synthesis of Valerena-4,7(11)-diene, a highly active sedative.