Ethylene brassylate
Basic information
- CAS
105-95-3- Standard SMILES
O=C1CCCCCCCCCCCC(=O)OCCO1- InChIKey
XRHCAGNSDHCHFJ-UHFFFAOYSA-N- Molecular formula
- C15H26O4
- Average molar mass
- 270.36 g/mol
- Monoisotopic mass
- 270.18310931
Overview
Ethylene brassylate is a macrolide.
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
CosmeticsTonic; Masking
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethylene brassylate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.040-1.045
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol
1 mL in 1 mL alcohol (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
138.00 to 142.00 °C. @ 1.00 mm Hg
138-142 °C (1 mm Hg)
Melting Point0 - 7 °C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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.
H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
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)
REACH registered substance: 1,4-dioxacycloheptadecane-5,17-dione (EC: 203-347-8)
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
Hazard Classes and Categories
Aquatic Chronic 2 (23.3%)
Hazardous to the aquatic environment (Acute) - Category 2
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesFragrance
Industry UsesOther
Household ProductsInformation on 234 consumer products that contain Ethylene brassylate in the following categories is provided:
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)
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
Related reactions
13 records
Compound notes
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