酢酸2-フェニルエチル
酢酸2-フェニルエチル · 2-フェニルエチル=アセタート · 酢酸β-フェニルエチル · フェネチルアセタート · 2-フェニルエタノールアセタート · 2-アセトキシエチルベンゼン · 酢酸フェネチル · ベンジルカルビニルアセタート
識別子と物理属性
| CAS No. | 103-45-7 |
|---|---|
| 分子式 | C10H12O2 |
| 平均分子量 | 164.2 g/mol |
| 単同位体質量 | 164.08372962 g/mol |
| SMILES | CC(=O)OCCc1ccccc1 |
| InChIKey | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| PubChem CID | 7654 |
| ChEMBL | CHEMBL3184025 |
| ChEBI | CHEBI:31988 |
| EC No. | 203-113-5 |
| DTXSID | DTXSID7044506 |
| 現地名 | 酢酸2-フェニルエチル |
化学・物理的性質
| XLogP | 2.3 |
|---|---|
| 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 | 4 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 137 |
| 物質分類 | Other Classes -> Esters, Other |
| 化粧品 | Deodorant |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Phenethyl acetate) -> IFRA transparency List |
| LogP（分配係数） | 2.30 |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 1.030-1.0341.032 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | Insoluble in watersoluble in oils, propylene glycol1 mL in 2 mL 70% ethanol (in ethanol)無視できる |
| 沸点 | 238.00 to 239.00 °C. @ 760.00 mm Hg232 °C238-239 °C (lit.) |
| 融点 | -31.1 °C-31 °C |
| 屈折率 | 1.496-1.502n20/D 1.498(lit.) |
| 蒸気密度 | 5.67 (vs air) |
| 蒸気圧 | 8.7Pa at 20℃ |
| FEMA | 2857 | PHENETHYL ACETATE |
| 引火点 | 215 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | liquid |
| 色 | Colorless to Almost colorless |
| 臭い | 100.00%で。フローラル ローズ 甘い 蜂蜜 フルーティー トロピカル |
| においのタイプ | 花柄 |
| 由来生物 | synthetic |
| JECFA Number | 989 |
| BRN | 638179 |
| 誘電率 | 4.5(14℃) |
| 主な用途 | 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| SMILES | CC(=O)OCCc1ccccc1 |
| LogP（分配係数） | 2.4 at 25℃ |
| CAS データベース | 103-45-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Acetic acid, 2-phenylethyl ester(103-45-7) |
| EPAの化学物質情報 | 2-Phenylethyl acetate (103-45-7) |
化学的特性
Phenethyl acetate occurs in a number of essential oils and is a volatile aroma component of many fruits and alcoholic beverages. Phenylethyl acetate is a colorless liquid with a fine rose scent and a secondary, sweet, honey note. It is used in perfumery as a modifier of phenylethyl alcohol, for example, in rose and lilac compositions. In addition, it is used in a large number of aromas, in keeping with its natural occurrence.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.3% (5 of 1937) of reports.DangerH318 (79.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1937 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Acetic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Acetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-phenylethyl ester 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: 20-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5534Phenethyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A mild skin irritantCauses somnolence, normocytic anemia, and decreased body temperature in inhalation lethal-concentration studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause serious eye injury[ECHA REACH Registrations] A mild skin irritant[Alfa Aesar MSDS] See 2-Phenylethyl propionate. |
| Hazard Classes and Categories | Eye Dam. 1 (79.9%) |
| Toxicity Data | LC50 (rat) > 500 mg/m3 |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | AJ2220000 |
| 毒性 | The acute oral LD50 in rats was reported as > 5 g/kg (Moreno, 1973) and the acute dermal LD50 in rabbits as 6.21 g/kg (3.89-9.90 g/kg) (Fogleman, 1970). |
| 税関コード | 29153990 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (3)-1040, (3)-1045 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 24/25-36-26 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
バラ、スミレ、トウ花、野バラ、ファンタジー香料、および果実エッセンスに用いる。
天然物の起源
Reported found in apple, banana, currants, guava, grapes, pineapple, tomato, strawberry, melon, cinnamon, cassia leaf, clove bud, peppermint oil, vinegar, breads, cheeses, butter, beer, cognac, whiskies, cider, sherry, grape vines, tea, Arctic bramble, olive, passion fruit, plum, mushroom, starfruit, Bantu beer, mango, fermented radish, litchi, wort, Bourbon vanilla, brandy, naranjilla fruit, lamb’s lettuce and eucalyptus oil.
使用
2-Phenethyl acetate is a highly valued natural volatile ester with a rose-like odour and is widely used to add scent or flavour to cosmetics, soaps, foods and drinks.
一般的な説明
Phenethyl acetate is a volatile flavor compound reported to be found in Malaysian cocoa beans, cheddar cheese, wine, brandy, and other grape-derived alcoholic beverages.
製法・合成法
製造方法
By acetylation of phenylethyl alcohol.