에틸렌브라실레이트

에틸렌브래실레이트 · 에틸렌브라실레이트 · Musk T · 1,4-DIOXACYCLOHEPTADECANE-5,17-DIONE · Musk-T · Astratone · FEMA 3543 · ETHYLENE TRIDECANEDIOATE

https://huagongshe.com/ko/chemical/61014

식별자 및 물리적 특성

CAS No.	105-95-3
분자식	C15H26O4
평균 분자량	270.36 g/mol
단동위원소 질량	270.18310931 g/mol
SMILES	O=C1CCCCCCCCCCCC(=O)OCCO1
InChIKey	XRHCAGNSDHCHFJ-UHFFFAOYSA-N
PubChem CID	61014
ChEMBL	CHEMBL2059298
ChEBI	CHEBI:168721
EC No.	203-347-8
DTXSID	DTXSID1044774
현지명	에틸렌브라실레이트

화학 및 물리적 성질

XLogP	4.2
극성 표면적	52.6
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	0
무거운 원자 수	19
형식 전하	0
복잡도	237
밀도	1.040-1.0451.042 g/mL at 25 °C(lit.)
용해도	insoluble in watersoluble in alcohol1 mL in 1 mL alcohol (in ethanol)
끓는 점	138.00 to 142.00 °C. @ 1.00 mm Hg138-142 °C (1 mm Hg)138-142 °C1 mm Hg(lit.)
녹는점	0 - 7 °C-8 °C
굴절률	1.468-1.474n20/D 1.47(lit.)
Physical Description	LiquidDry PowderCBIcolourless to pale yellow liquid with musk-like odour
Kovats Retention Index	1988.6
증기압	0.017Pa at 20℃
FEMA	3543 \| ETHYLENE BRASSYLATE
인화점	200 °F
저장 조건	Storage temp. 2-8°C
물리적 상태	투명한 액체
색상	무색~연황색
냄새	100.00%에서. 파우더리 스위트 플로럴 암브레트 머스크 우디
향취 유형	사향
생물학적 소스	synthetic
용해도	14.8mg/L at 20℃
JECFA Number	626
헨리 상수	5.3×101 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
주요 응용	향료 및 향
화장품 원료 기능	향기토닉
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(분배 계수)	4.3 at 25℃
NIST	Ethylene brassylate(105-95-3)
EPA	1,4-Dioxacycloheptadecane-5,17-dione (105-95-3)

화학적 성질

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

안전 및 규제

GHS 분류	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.
규제 정보	Chemical: 1,4-Dioxacycloheptadecane-5,17-dione1,4-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/147151,4-Dioxacycloheptadecane-5,17-dione: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	IMAP assessments - 1,4-Dioxacycloheptadecane-5,17-dione: Human health tier I assessmentEvaluation - Ethylene brassylate and zenolide
Hazard Classes and Categories	Aquatic Chronic 2 (23.3%)Hazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 2
수질 위해 등급(WGK)	2
TSCA 등재 상태	TSCA listed
RTECS 번호	YQ1927500
독성	Both the acute oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).

용도

출처

Has apparently not been reported to occur in nature.

일반 설명

Ethylene brassylate is macrocylic compound mainly used as a fragrance ingredient for its musk-like odor.

제조 및 합성 방법

제조 방법

By esterification of brassylic acid.