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[1R-[1α(R*),2β,4aβ,8aα]]-2-Hydroxy-α,2,5,5,8a-pentamethyl-α-vinyldecahydronaphthalin-1-propan-1-ol
SCIADONIC ACID · Natural sclareol · 1-Naphthalenepropanol, α-ethenyldecahydro-2-hydroxy-α,2,5,5,8a-pentamethyl-, (αR,1R,2R,4aS,8aS)- · (1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-Methylpent-4-en-1-yl)-2,5,5,8a-tetraMethyldecahydronaphthalen-2-ol · SCAREOL · SCLAREOL · Aids046592 · SCLAREOL(P)
![Molekülstruktur von [1R-[1α(R*),2β,4aβ,8aα]]-2-Hydroxy-α,2,5,5,8a-pentamethyl-α-vinyldecahydronaphthalin-1-propan-1-ol](/img/chemical/163263.png)
Identifikatoren & physikalische Daten
| CAS No. | 515-03-7 |
|---|---|
| Summenformel | C20H36O2 |
| Durchschnittliche Molmasse | 308,5 g/mol |
| Monoisotopische Masse | 308,27153039 g/mol |
| SMILES | C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O |
| InChIKey | XVULBTBTFGYVRC-HHUCQEJWSA-N |
| PubChem CID | 163263 |
| ChEMBL | CHEMBL294740 |
| ChEBI | CHEBI:9053 |
| EC No. | 208-194-0 |
| DTXSID | DTXSID0047111 |
| Lokaler Name | [1R-[1α(R*),2β,4aβ,8aα]]-2-Hydroxy-α,2,5,5,8a-pentamethyl-α-vinyldecahydronaphthalin-1-propan-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 4,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 429 |
| Löslichkeit | Practically insoluble or insoluble in waterSoluble (in ethanol)Chlorform, Ethyl Acetate (Slightly) |
| Physical Description | Large CrystalsSolidBitter herbaceous hay-like aroma |
| Collision Cross Section | 189.2 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID0047111]178.9 Ų [M-H]- [CCS Type: DTIonization: ESI- |
| Schmelzpunkt | 95-100 °C (lit.) |
| Siedepunkt | 218-220 °C/19 mmHg (lit.) |
| Dichte | 0.954±0.06 g/cm3(Predicted) |
| FEMA | 4502 | (-)-SCLAREOL |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 14.49±0.29(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Geruch | at 100.00 %. sweet balsam clary amber woody weedy |
| Geruchsart | balsamic |
| Biologische Quelle | Salvia sclarea L |
| JECFA Number | 2029 |
| BRN | 2054148 |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 |
| InChIKey | XVULBTBTFGYVRC-HHUCQEJWSA-N |
| SMILES | CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)C=C |
| LogP (Verteilungskoeffizient) | 5.54 |
| CAS Datenbank | 515-03-7(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Naphthalenepropanol, «alpha»-ethenyldecahydro-2-hydroxy-«alpha»,2,5,5,8a-pentamethyl-, [1r-[1«alpha»(r*),2«beta»,4a«beta»,8a«alpha»]]-(515-03-7) |
| EPA chemische Informationen | Sclareol (515-03-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99.2% (131 of 132) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 131 of 132 companies (only 0.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 132 reports by companies from 3 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 131 of 132 reports by companies.There is 1 notification provided by 1 of 132 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, [1R-[1.alpha.(R*),2.beta.,4a.beta.,8a.alpha.]]-Hazard Traits - BioaccumulationEnvironmental PersistenceFragrance AllergenAuthoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance AllergensCanada PBiTsReport - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)Report - if used as a fragrance or flavor ingredientCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 04-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/212691-Naphthalenepropanol, .alpha.-ethenyldecahydro-2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, (.alpha.R,1R,2R,4aS,8aS)-: Does not have an individual approval but may be used under an appropriate group standard |
Anwendungen & Verwendung
Verwenden
Sclareol is used in biological studies as it has anti-inflammatory activity in both lipopolysaccharide-stimulated macophages and λ-carrageenan-induced paw edema model.