로즈페논
로즈페논 · 2,2,2-트리클로로-1-페닐에틸아세테이트 · ROSALIN · Rosephenone · ROSE CRYSTALS · Rosacetol · rose acetate · Rose Ester
식별자 및 물리적 특성
| CAS No. | 90-17-5 |
|---|---|
| 분자식 | C10H9Cl3O2 |
| 평균 분자량 | 267.5 g/mol |
| 단동위원소 질량 | 265.96681257 g/mol |
| SMILES | CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl |
| InChIKey | JKRWZLOCPLZZEI-UHFFFAOYSA-N |
| PubChem CID | 7007 |
| ChEMBL | CHEMBL3183831 |
| ChEBI | CHEBI:88586 |
| EC No. | 201-972-0 |
| DTXSID | DTXSID2047725 |
| 현지명 | 로즈페논 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 219 |
| 향료 | Fragrance Ingredient (Trichloromethyl phenyl carbinyl acetate) -> IFRA transparency List |
| Physical Description | CBIOther SolidDry PowderLiquid |
| 녹는점 | 86-89 °C(lit.) |
| 끓는 점 | 282°C(lit.) |
| 밀도 | 1.3807 (estimate) |
| 증기압 | 0.13Pa at 25℃ |
| 용해도 | 28.72g/L in organic solvents at 20 ℃ |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 0.003[at 20 ℃] |
| 색상 | 흰색에서 거의 흰색 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 헤비 딥 로즈 플로럴 파우더리 발사믹 비누 |
| 향취 유형 | 꽃향기 |
| 용해도 | 16.56mg/L at 25℃ |
| 안정성 | 안정적인. 강한 산화제와 호환되지 않습니다. |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3 |
| InChIKey | JKRWZLOCPLZZEI-UHFFFAOYSA-N |
| SMILES | CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl |
| LogP(분배 계수) | 3.535 at 25℃ |
| NIST | Benzenemethanol, «alpha»-(trichloromethyl)-, acetate(90-17-5) |
| EPA | Benzenemethanol, .alpha.-(trichloromethyl)-, acetate (90-17-5) |
화학적 성질
2,2,2-Trichloro-1-phenylethyl acetate forms white crystals (mp 88 °C) and has a weak, very natural, lasting rose odor. The ester is prepared from -trichloromethylbenzyl alcohol, for example, by reaction with acetic anhydride. The alcohol can be prepared by one of the following methods: 1) Addition of trichloroacetaldehyde (chloral) to benzene in the presence of aluminum chloride. 2) Reaction of benzaldehyde with chloroform in the presence of potassium hydroxide. -Trichloromethylbenzyl acetate is a stable rose fragrancewith excellent fixative properties. It is preferentially used in soaps, powders, and bath salts.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 13.8% (223 of 1616) of reports.WarningH315 (85.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1616 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzenemethanol, .alpha.-(trichloromethyl)-, acetateBenzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate 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: 2,2,2-trichloro-1-phenylethyl acetate (EC: 201-972-0)Benzenemethanol, .alpha.-(trichloromethyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (85.1%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AJ8375000 |
| 독성 | LD50 orl-rat: 6800 mg/kg FCTXAV 13,681,75 |
| 관세 코드 | 2915.39.2000 |
| 기존화학 물질 | KE-34079 |
| 저장 분류 | 11 - Combustible Solids |
용도
출처
Has apparently not been reported to occur in nature.
용도
Perfumes, fixative for essential oils and perfumes.
제조 및 합성 방법
제조 방법
By the reaction of benzene and chloral, in the presence of a catalyst, followed by acetylation.