Grundinformationen
- Standard-SMILES
O=C1CCCCCCCCCCCC(=O)OCCO1- InChIKey
XRHCAGNSDHCHFJ-UHFFFAOYSA-N- Summenformel
- C15H26O4
- Durchschnittliche Molmasse
- 270,36 g/mol
- Monoisotopische Masse
- 270,18310931
Namen und Bezeichner
- Bevorzugter Name
- Ethylene brassylate
- IUPAC
- 1,4-dioxacycloheptadecane-5,17-dione
- Lokaler Name
- 1,4-Dioxacycloheptadecan-5,17-dion
- Englischer Name
- Ethylene brassylate
- Summenformel
- C15H26O4
- Molmasse
- 270.37
Namen und Synonyme
Ethylene brassylate1,4-DIOXACYCLOHEPTADECANE-5,17-DIONE105-95-3Ethylene undecane dicarboxylateTridecanedioic acid, cyclic ethylene esterFEMA No. 3543DTXSID10447749A87HC7ROD1,1'-Undecanedicarboxylic acid, ester with ethylene glycolNSC-46155DTXCID9024774RefChem:416897
Weitere Namen anzeigen
Musk-TFEMA 3543ETHYLENE TRIDECANEDIOATEBRASSYLIC ACID ETHYLENE ESTERMc-5muskt
203-347-8AstratoneMusk TEmeressence 1150Ethyl brassylateEthylene Glycol BrassylateMFCD00046977AI3-24589
Datenbank-Bezeichner
- CAS
105-95-3- PubChem CID
- 61014
- DTXSID
DTXSID1044774- ChEMBL
CHEMBL2059298- ChEBI
CHEBI:168721- UNII
- 9A87HC7ROD
- EC Number
- 203-347-8
- Nikkaji
- J45.855D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,2
- Polarare Oberfläche (TPSA)
- 52,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 237
Experimentelle und physikochemische Eigenschaften
Density1.040-1.045
Solubility
insoluble in water; soluble in alcohol
1 mL in 1 mL alcohol (in ethanol)
Boiling Point
138.00 to 142.00 °C. @ 1.00 mm Hg
138-142 °C (1 mm Hg)
Melting Point0 - 7 °C
Refractive Index1.468-1.474
Physical Description
Liquid; Dry Powder; Liquid; CBI
Liquid
colourless to pale yellow liquid with musk-like odour
Kovats Retention Index1988.6
Physikochemische Eigenschaften
- Schmelzpunkt
- -8 °C · -8 °C
- Siedepunkt
- 138 · 138-142 °C1 mm Hg(lit.)
- Dichte
- 1.042 g/mL · 1.042 g/mL at 25 °C(lit.)
- Dampfdruck
- 0.017 Pa · 0.017Pa at 20℃
- Brechungsindex
- 20 · n20/D 1.47(lit.)
- FEMA
- 3543 · 3543 | ETHYLENE BRASSYLATE
- Flammpunkt
- 200 °F · 200 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light yellow
- Geruch (Odor)
- 100 % · at 100.00 %. powdery sweet floral ambrette musk woody
- Geruchsart
- musk
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 14.8 mg/L · 14.8mg/L at 20℃
- JECFA Number
- 626 · 626
- Henry's Law Constant
- 5.3 · 5.3×101 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Major Application
- 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
- 4.3 at · 4.3 at 25℃
- CAS Datenbank
- 105 · 105-95-3(CAS DataBase Reference)
- NIST chemische Informationen
- Ethylene brassylate(105-95-3)
- EPA chemische Informationen
- 1 · 1,4-Dioxacycloheptadecane-5,17-dione (105-95-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
Regulatory Information
Chemical: 1,4-Dioxacycloheptadecane-5,17-dione
1,4-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/14715
1,4-Dioxacycloheptadecane-5,17-dione: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,4-Dioxacycloheptadecane-5,17-dione: Human health tier I assessment；Evaluation - Ethylene brassylate and zenolide
Hazard Classes and Categories
Aquatic Chronic 2 (23.3%)
Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Regulatorische Informationen
Regulatory Information
Chemical: 1,4-Dioxacycloheptadecane-5,17-dione
1,4-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/14715
1,4-Dioxacycloheptadecane-5,17-dione: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29171900
- RTECS-Nr.
- YQ1927500
- risk_code
- 38
- Toxizität
- Both the acute oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Skin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
U.S. Production2023: 10,000,000 - <25,000,000 lb；2022: 10,000,000 - <25,000,000 lb；2021: 10,000,000 - <25,000,000 lb；2020: 10,000,000 - <25,000,000 lb
Consumer UsesFragrance；Other
Industry UsesOther；Fragrance
Household ProductsInformation on 234 consumer products that contain Ethylene brassylate in the following categories is provided:；• Auto Products；• Commercial / Institutional；• Inside the Home；• Personal Care
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Tonic; Masking
General Manufacturing Information
Other (requires additional information)；All Other Basic Organic Chemical Manufacturing；All Other Chemical Product and Preparation Manufacturing；Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1,4-Dioxacycloheptadecane-5,17-dione: ACTIVE
Anwendungen
OccurrenceHas apparently not been reported to occur in nature.
Darstellung
synthetischeBy esterification of brassylic acid.
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