Ethylene brassylate (HCID 61014)

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 Å²
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

Density1.040-1.045

Solubility · 2 件

insoluble in water; soluble in alcohol

1 mL in 1 mL alcohol (in ethanol)

Boiling Point · 2 件

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 · 3 件

Liquid; Dry Powder; Liquid; CBI

Liquid

colourless to pale yellow liquid with musk-like odour

物理化学的性質

融点: -8 °C · -8 °C
沸点: 138 · 138-142 °C1 mm Hg(lit.)
比重(密度): 1.042 g/mL · 1.042 g/mL at 25 °C(lit.)
蒸気圧: 0.017 Pa · 0.017Pa at 20℃
屈折率: 20 · n20/D 1.47(lit.)
FEMA: 3543 · 3543 | ETHYLENE BRASSYLATE
闪点: 200 °F · 200 °F
貯蔵温度: 2 · Storage temp. 2-8°C
外見: clear liquid
色: Colorless to Light yellow
臭い (Odor): 100 %で。パウダリー · 100.00%で。パウダリースウィートフローラルアンブレットムスクウッディ
においのタイプ: ムスク
由来生物: synthetic
水溶解度: 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)
主な用途: フレーバーそして香料
化粧品成分の機能: 香料トニック
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 データベース: 105 · 105-95-3(CAS DataBase Reference)
NISTの化学物質情報: Ethylene brassylate(105-95-3)
EPAの化学物質情報: 1 · 1,4-Dioxacycloheptadecane-5,17-dione (105-95-3)

化学的性質 · 2 件

化学的特性Ethylene brassylate is an artificial fragrance material, with a sweetish, slightly fatty, musk odor. Similarly to the aforementioned 1,12-dodecanedioic ester compound, the ester is obtained by depolymerization of the corresponding polyester. Traditionally, brassylic acid (1,13-tridecanedioic acid) is prepared by ozonolysis of erucic acid

化学性质甘いムスク香

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 4 件

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 · 2 件

Aquatic Chronic 2 (23.3%)

Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2

法規制情報

Regulatory Information · 4 件

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

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).
hs_code: 29171900
risk_code: 38
化審法: (5)-3880 優先評価化学物質
消防法: 危-4-4-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

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；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 · 5 件

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 · 2 件

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

応用分野 · 3 件

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

上流原料

トリデカン二酸ポリエステルエチレングリコール

サプライヤー50 社

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]

補足説明

定義本品は、次の化学式で表される環状エステルである。

エチレングリコールブラシラート

基本情報