HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,4-Dioxacycloheptadecan-5,17-dion
Musk T · 1,4-DIOXACYCLOHEPTADECANE-5,17-DIONE · Musk-T · Astratone · FEMA 3543 · ETHYLENE TRIDECANEDIOATE · ETHYLENE GLYCOL BRASSYLATE · BRASSYLIC ACID ETHYLENE ESTER
Identifikatoren & physikalische Daten
| CAS No. | 105-95-3 |
|---|---|
| Summenformel | C15H26O4 |
| Durchschnittliche Molmasse | 270,36 g/mol |
| Monoisotopische Masse | 270,18310931 g/mol |
| SMILES | O=C1CCCCCCCCCCCC(=O)OCCO1 |
| InChIKey | XRHCAGNSDHCHFJ-UHFFFAOYSA-N |
| PubChem CID | 61014 |
| ChEMBL | CHEMBL2059298 |
| ChEBI | CHEBI:168721 |
| EC No. | 203-347-8 |
| DTXSID | DTXSID1044774 |
| Lokaler Name | 1,4-Dioxacycloheptadecan-5,17-dion |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 237 |
| Dichte | 1.040-1.0451.042 g/mL at 25 °C(lit.) |
| Löslichkeit | insoluble in watersoluble in alcohol1 mL in 1 mL alcohol (in ethanol)14.8mg/L at 20℃ |
| Siedepunkt | 138.00 to 142.00 °C. @ 1.00 mm Hg138-142 °C (1 mm Hg)138-142 °C1 mm Hg(lit.) |
| Schmelzpunkt | 0 - 7 °C-8 °C |
| Brechungsindex | 1.468-1.474n20/D 1.47(lit.) |
| Physical Description | LiquidDry PowderCBIcolourless to pale yellow liquid with musk-like odour |
| Kovats Retention Index | 1988.6 |
| Dampfdruck | 0.017Pa at 20℃ |
| FEMA | 3543 | ETHYLENE BRASSYLATE |
| Flammpunkt | 200 °F |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| Geruch | at 100.00 %. powdery sweet floral ambrette musk woody |
| Geruchsart | musk |
| Biologische Quelle | synthetic |
| JECFA Number | 626 |
| Henry-Konstante | 5.3×101 mol/(m3Pa) at 25℃, Dupeux et al. (2022) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCETONIC |
| InChI | 1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 |
| InChIKey | XRHCAGNSDHCHFJ-UHFFFAOYSA-N |
| SMILES | O=C1CCCCCCCCCCCC(=O)OCCO1 |
| LogP (Verteilungskoeffizient) | 4.3 at 25℃ |
| CAS Datenbank | 105-95-3(CAS DataBase Reference) |
| NIST chemische Informationen | Ethylene brassylate(105-95-3) |
| EPA chemische Informationen | 1,4-Dioxacycloheptadecane-5,17-dione (105-95-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 73.8% (1521 of 2061) of all reports.H411 (23.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2061 reports by companies from 12 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1521 of 2061 reports by companies.There are 10 notifications provided by 540 of 2061 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: 1,4-Dioxacycloheptadecane-5,17-dione1,4-Dioxacycloheptadecane-5,17-dione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Dioxacycloheptadecane-5,17-dione 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: 29-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/147151,4-Dioxacycloheptadecane-5,17-dione: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1,4-Dioxacycloheptadecane-5,17-dione: Human health tier I assessmentEvaluation - Ethylene brassylate and zenolide |
| Hazard Classes and Categories | Aquatic Chronic 2 (23.3%)Hazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 2 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171900 |
| RTECS-Nr. | YQ1927500 |
| R-Sätze (R) | 38 |
| Toxizität | Both the acute oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973). |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Skin Irrit. 2 |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature.
Herstellung & Synthese
synthetische
By esterification of brassylic acid.