酢酸α-トリクロロメチルベンジル
酢酸α-トリクロロメチルベンジル · ロセトン · ローズクリスタル · 酢酸α-(トリクロロメチル)ベンジル · 酢酸1-フェニル-2,2,2-トリクロロエチル · 1,1,1-トリクロロ-2-アセトキシ-2-フェニルエタン · ローズクリスタルズ · ローズトーン
識別子と物理属性
| CAS No. | 90-17-5 |
|---|---|
| 分子式 | C10H9Cl3O2 |
| 平均分子量 | 267.5 g/mol |
| 単同位体質量 | 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 |
| 現地名 | 酢酸α-トリクロロメチルベンジル |
化学・物理的性質
| XLogP | 3.5 |
|---|---|
| 極性表面積 | 26.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 219 |
| 香料 | Fragrance Ingredient (Trichloromethyl phenyl carbinyl acetate) -> IFRA transparency List |
| Physical Description | CBIOther SolidDry PowderLiquid |
| 融点 | 86-89 °C(lit.) |
| 沸点 | 282°C(lit.) |
| 密度 | 1.3807 (estimate) |
| 蒸気圧 | 0.13Pa at 25℃ |
| 溶解度 | 28.72g/L in organic solvents at 20 ℃16.56mg/L at 25℃ |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 0.003[at 20 ℃] |
| 色 | White to Almost white |
| 臭い | ジプロピレングリコール中10.00%。ヘビーディープローズフローラルパウダリーバルサミコソーピー |
| においのタイプ | 花柄 |
| 安定性 | 安定。強力な酸化剤とは相容れない。 |
| 化粧品成分の機能 | 香料 |
| 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（分配係数） | 3.535 at 25℃ |
| CAS データベース | 90-17-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenemethanol, «alpha»-(trichloromethyl)-, acetate(90-17-5) |
| EPAの化学物質情報 | Benzenemethanol, .alpha.-(trichloromethyl)-, acetate (90-17-5) |
化学的特性
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.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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%) |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | AJ8375000 |
| 毒性 | LD50 orl-rat: 6800 mg/kg FCTXAV 13,681,75 |
| 税関コード | 2915.39.2000 |
| 化審法 | (3)-1023 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
天然物の起源
Has apparently not been reported to occur in nature.
使用
Perfumes, fixative for essential oils and perfumes.
製法・合成法
製造方法
By the reaction of benzene and chloral, in the presence of a catalyst, followed by acetylation.