Basic information
- Standard SMILES
O=C1CCCCCCCCCCCC(=O)OCCO1- InChIKey
XRHCAGNSDHCHFJ-UHFFFAOYSA-N- Molecular formula
- C15H26O4
- Average molar mass
- 270.36 g/mol
- Monoisotopic mass
- 270.18310931
Names & identifiers
- Preferred name
- Ethylene brassylate
- IUPAC
- 1,4-dioxacycloheptadecane-5,17-dione
- English name
- Ethylene brassylate
- Molecular formula
- C15H26O4
- Molecular weight
- 270.37
Names & synonyms
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
Show more names
Musk-TFEMA 3543ETHYLENE TRIDECANEDIOATEBRASSYLIC ACID ETHYLENE ESTERMc-5muskt
203-347-8AstratoneMusk TEmeressence 1150Ethyl brassylateEthylene Glycol BrassylateMFCD00046977AI3-24589
Database identifiers
- CAS
105-95-3- PubChem CID
- 61014
- DTXSID
DTXSID1044774- ChEMBL
CHEMBL2059298- ChEBI
CHEBI:168721- UNII
- 9A87HC7ROD
- EC Number
- 203-347-8
- Nikkaji
- J45.855D
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
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
Physicochemical properties
- Melting point
- -8 °C · -8 °C
- Boiling point
- 138 · 138-142 °C1 mm Hg(lit.)
- Density
- 1.042 g/mL · 1.042 g/mL at 25 °C(lit.)
- vapor pressure
- 0.017 Pa · 0.017Pa at 20℃
- refractive index
- 20 · n20/D 1.47(lit.)
- FEMA
- 3543 · 3543 | ETHYLENE BRASSYLATE
- FLAVIS Number
- 9.533 · 09.533 | Ethyl brassylate
- Flash point
- 200 °F · 200 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- clear liquid
- color
- Colorless to Light yellow
- Odor
- 100 % · at 100.00 %. powdery sweet floral ambrette musk woody
- Odor Type
- musk
- Viscosity
- 129 mm2/s · 129mm2/s
- biological source
- synthetic
- Water Solubility
- 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
- Cosmetics Ingredients Functions
- 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 DataBase Reference
- 105 · 105-95-3(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ETHYL BRASSYLATE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 A87HC7ROD · 9A87HC7ROD
- NIST Chemistry Reference
- Ethylene brassylate(105-95-3)
- EPA Substance Registry System
- 1 · 1,4-Dioxacycloheptadecane-5,17-dione (105-95-3)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- RTECS
- 1927500 · YQ1927500
- TSCA
- TSCA listed
- HS Code
- 29171900 · 29171900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Skin Irrit. 2
- Toxicity
- 50 value · Both the acute oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
- REACH Registrations
- Active
Safety & regulation
GHS classification
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.
Hazard information
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
Regulatory information
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
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- YQ1927500
- hs_code
- 29171900
- Toxicity
- Both the acute oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315
- REACH Registrations
- Active
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
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
Applications
OccurrenceHas apparently not been reported to occur in nature.
Usesflavors and fragrances
General DescriptionEthylene brassylate is macrocylic compound mainly used as a fragrance ingredient for its musk-like odor.
Preparation methods
PreparationBy esterification of brassylic acid.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
吉良化学21-62165282 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
吉水县益康天然香料油提炼厂0796-8128936 19070600085
上海将来实业股份有限公司021-61552785 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
南京择优新材料科技有限公司173-40521416 17340521416 · [email protected]
成都艾娜华化学制剂有限公司028-86612776; 13699069380 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海西格生物科技有限公司021-57810052 18930344717 · [email protected]
Additional notes
DefinitionChEBI: Ethylene brassylate is a macrolide.
Related reactions
13 records
Linked notes
Loading…