Dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan
Cetalox · Ambermor · AMBERLYN · CETALOX 922560 · AMBROX DL · Ambraoxide · AMBERLYN 50 · Iridium ether
![Molekülstruktur von Dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan](/img/chemical/107166.png)
Identifikatoren & physikalische Daten
| CAS No. | 3738-00-9 |
|---|---|
| Summenformel | C16H28O |
| Durchschnittliche Molmasse | 236,39 g/mol |
| Monoisotopische Masse | 236,21401551 g/mol |
| SMILES | CC1(C)CCCC2(C)C1CCC1(C)OCCC12 |
| InChIKey | YPZUZOLGGMJZJO-UHFFFAOYSA-N |
| PubChem CID | 107166 |
| ChEMBL | CHEMBL3728760 |
| ChEBI | CHEBI:171882 |
| EC No. | 223-118-6 |
| DTXSID | DTXSID2048119 |
| Lokaler Name | Dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan |
Chemische & physikalische Eigenschaften
| XLogP | 4,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 9,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 321 |
| Löslichkeit | Insoluble in watersoluble (in ethanol) |
| Siedepunkt | 120.00 to 121.00 °C. @ 1.40 mm Hg273.9±8.0 °C(Predicted) |
| Schmelzpunkt | 75 - 76 °C75-76 °C |
| Physical Description | LiquidCBISolidWhite crystalline solid |
| Kovats Retention Index | 1765.6 |
| Dichte | 0.939±0.06 g/cm3(Predicted) |
| FEMA | 3471 | 1,5,5,9-TETRAMETHYL-13-OXATRICYCLO(8.3.0.0(4,9))TRIDECANE |
| Geruch | at 10.00 % in dipropylene glycol. dry woody amber ambergris musk sweet |
| Geruchsart | amber |
| JECFA Number | 1240 |
| Henry-Konstante | 2.0×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3 |
| InChIKey | YPZUZOLGGMJZJO-UHFFFAOYSA-N |
| SMILES | O1CCC2C3(C)C(C(C)(C)CCC3)CCC12C |
| LogP (Verteilungskoeffizient) | 5.41 |
| EPA chemische Informationen | Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl- (3738-00-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for > 99.9% (1558 of 1559) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1558 of 1559 companies (only < 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1559 reports by companies from 3 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1558 of 1559 reports by companies.There is 1 notification provided by 1 of 1559 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: Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl- 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)Naphtho2,1-bfuran, dodecahydro-3a,6,6,9a-tetramethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Occurrence
Reported found in clary sage oil.
Verwenden
This ingredient provides warmth, richness and elegance to all areas of perfumery from sheer florals to modern ambers. Due to its power, best effects can be achieved at lower dosages, however, higher levels are often used to provide performance and substantivity.
Herstellung & Synthese
synthetische
Racemic sclareolide can be prepared by cyclization of homofarnesic acid in the presence of SnCl4 as a catalyst . Pure diastereomers are obtained by acid cyclization of (E)- and (Z)-4-methyl-6-(2,6,6-trimethylcyclohex-l(2)-enyl)-3- hexen-1-ol, prepared from 2-methyl-4-(2,6,6-trimethylcyclohex-l(2)-enyl)-2- butenal [394]. If the racemic sclareolide mixture is resolved into its enantiomers, the (–)-oxide may also be obtained by a totally synthetic route