Rosacetol (HCID 7007)

概要

Alpha-Trichloromethylbenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称: Rosacetol
IUPAC: (2,2,2-trichloro-1-phenylethyl) acetate
現地名: 酢酸α-トリクロロメチルベンジル
英語名: 2,2,2-Trichloro-1-phenylethyl acetate
分子式: C10H9Cl3O2
分子量: 267.53

名称と別名

2,2,2-Trichloro-1-phenylethyl acetate90-17-5RosacetolRose crystalsalpha-(Trichloromethyl)benzyl acetateRosephenoneTrichloromethylphenylcarbinyl acetateDTXSID2047725Trichlor phenyl methyl carbinyl acetateNSC 165582EINECS 201-972-0Trichloromethyl phenyl carbinyl acetate

名称をさらに表示

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ロサセトールロザセトールローズアセトールロ-ズフェノン酢酸2,2,2-トリクロロ-1-フェニルエチルROSALINrose acetateRose EsterBenzenemethanol, α-(trichloromethyl)-, acetateRosaliuROSATOL

BRN 2270144AI3-02454Benzenemethanol, .alpha.-(trichloromethyl)-, acetate4VE62Y0O29alpha-(Trichloromethyl)benzenemethanol acetatealpha-(Trichloromethyl)benzyl alcohol acetateTRICHLOROMETHYL BENZYL ACETATENSC-165582

データベース識別子

CAS: 90-17-5
PubChem CID: 7007
DTXSID: DTXSID2047725
ChEMBL: CHEMBL3183831
ChEBI: CHEBI:88586
UNII: 4VE62Y0O29
EC Number: 201-972-0
Nikkaji: J50.598F

物性

構造計算による物性

XLogP: 3.5
極性表面積: 26.3 Å²
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

実験および物理化学的性質

FragrancesFragrance Ingredient (Trichloromethyl phenyl carbinyl acetate) -> IFRA transparency List

Physical DescriptionCBI; Other Solid; Dry Powder; Liquid

物理化学的性質

融点: 86 · 86-89 °C(lit.)
沸点: 282 °C · 282°C(lit.)
比重(密度): 1.3807 · 1.3807 (estimate)
蒸気圧: 0.13 Pa · 0.13Pa at 25℃
溶解性: 28.72 g/L · 28.72g/L in organic solvents at 20 ℃
外見: powder to crystal
酸解離定数(Pka): 0.003 · 0.003[at 20 ℃]
色: White to Almost white
臭い (Odor): 10 %。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 · 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
水溶解度: 16.56 mg/L · 16.56mg/L at 25℃
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: 3.535 at · 3.535 at 25℃
CAS データベース: 90 · 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)

化学的性質 · 1 件

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.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 13.8% (223 of 1616) of reports.

Warning

H315 (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.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzenemethanol, .alpha.-(trichloromethyl)-, acetate

Benzenemethanol, .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 CategoriesSkin Irrit. 2 (85.1%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: AJ8375000
毒性: LD50 orl-rat: 6800 mg/kg FCTXAV 13,681,75
hs_code: 2915.39.2000
化審法: (3)-1023
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

U.S. Production2023: 8,500,000 - <10,000,000 lb

Consumer UsesOther

Industry UsesOther

Household ProductsInformation on 17 consumer products that contain Trichloromethyl Phenyl Carbinyl Acetate in the following categories is provided:

Use ClassificationFragrance Ingredients

General Manufacturing Information · 2 件

Not Known or Reasonably Ascertainable

Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate: ACTIVE

応用分野

天然物の起源Has apparently not been reported to occur in nature.

使用Perfumes, fixative for essential oils and perfumes.

調製方法

製造方法By the reaction of benzene and chloral, in the presence of a catalyst, followed by acetylation.

上流・下流製品情報

上流原料

クロラールカリウムヒドロキシドアセチルクロリド塩化アルミニウム(III)ベンゼンベンザルジアセタート 1-フェニル-2,2,2-トリクロロエタノールベンズアルデヒドクロロホルム無水酢酸酢酸

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]

酢酸α-トリクロロメチルベンジル

基本情報

概要