エチレングリコールブラシラート
Ethylene brassylate
基本情報
- CAS
105-95-3- 標準SMILES
O=C1CCCCCCCCCCCC(=O)OCCO1- InChIKey
XRHCAGNSDHCHFJ-UHFFFAOYSA-N- 分子式
- C15H26O4
- 平均分子量
- 270.36 g/mol
- 単同位体質量
- 270.18310931
概要
Ethylene brassylate is a macrolide.
名称と識別子
- 優先名称
- Ethylene brassylate
- IUPAC
- 1,4-dioxacycloheptadecane-5,17-dione
- 現地名
- エチレングリコールブラシラート
- 英語名
- Ethylene brassylate
- 分子式
- C15H26O4
- 分子量
- 270.37
名称と別名
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
名称をさらに表示
エチレングリコールブラシラート1,4-ジオキサシクロヘプタデカン-5,17-ジオン2,5-ジオキサシクロヘプタデカン-1,6-ジオン2,5-ジオキサシクロヘプタデカ-1,6-ジオントリデカン二酸エチレンブラシル酸エチレンエチレントリデカンジオアートエチレンブラシレ-トエチレンブラシレート1，11-ウンデカンジカルボン酸エステルMusk-TFEMA 3543ETHYLENE TRIDECANEDIOATEBRASSYLIC ACID ETHYLENE ESTERMc-5muskt
203-347-8AstratoneMusk TEmeressence 1150Ethyl brassylateEthylene Glycol BrassylateMFCD00046977AI3-24589
データベース識別子
- CAS
105-95-3- PubChem CID
- 61014
- DTXSID
DTXSID1044774- ChEMBL
CHEMBL2059298- ChEBI
CHEBI:168721- UNII
- 9A87HC7ROD
- EC Number
- 203-347-8
- Nikkaji
- J45.855D
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 52.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 0
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 237
実験および物理化学的性質
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
Refractive Index1.468-1.474
Physical Description
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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)
危険有害性情報
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
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- YQ1927500
- 毒性
- Both the acute oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
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
応用分野
用途香料の保留剤,オーデコロン (NITE CHRIP)
天然物の起源Has apparently not been reported to occur in nature.
一般的な説明Ethylene brassylate is macrocylic compound mainly used as a fragrance ingredient for its musk-like odor.
調製方法
製造方法By esterification of brassylic acid.
合成方法大環状ムスクの一種
上流・下流製品情報
関連反応
13 件
化合物ノート
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