サリチル酸エチル
サリチル酸エチル · 2-ヒドロキシ安息香酸エチル · o-ヒドロキシ安息香酸エチル · サリチルエーテル · サールエチル · エチルサリシレ-ト · エチル＝2-ヒドロキシベンゾアート · エチル=サリチラート
識別子と物理属性
| CAS No. | 118-61-6 |
|---|---|
| 分子式 | C9H10O3 |
| 平均分子量 | 166.17 g/mol |
| 単同位体質量 | 166.06299418 g/mol |
| SMILES | CCOC(=O)c1ccccc1O |
| InChIKey | GYCKQBWUSACYIF-UHFFFAOYSA-N |
| PubChem CID | 8365 |
| ChEMBL | CHEMBL2251610 |
| ChEBI | CHEBI:88839 |
| EC No. | 204-265-5 |
| DTXSID | DTXSID1021958 |
| 現地名 | サリチル酸エチル |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 極性表面積 | 46.5 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 3 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 156 |
| 物質分類 | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Ethyl salicylate) -> IFRA transparency List |
| LogP（分配係数） | 2.952.23 |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 1.125-1.1311.131 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | slightly soluble in water, glycerolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)0.25g/リットルわずかに溶ける |
| 沸点 | 233.00 to 235.00 °C. @ 760.00 mm Hg234 °C234 °C (lit.) |
| 融点 | 1.3 °C1 °C (lit.) |
| 屈折率 | 1.518-1.525n20/D 1.522(lit.) |
| Physical Description | Clear colorless to very light yellow liquid with a pleasant odor like wintergreen[Merck Index] Colorless liquid[Alfa Aesar MSDS]colourless to pale yellow liquid with a spicy, anisic, wintergreen-like odour |
| 蒸気圧 | 0.05 mm Hg ( 25 °C) |
| FEMA | 2458 | ETHYL SALICYLATE |
| 引火点 | 225 °F |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 9.93±0.10(Predicted) |
| 外観・状態 | 液体 |
| 色 | 無色透明～淡黄色 |
| 臭い | 100.00%で。甘いウィンターグリーン ミント フローラル スパイシー バルサム |
| においのタイプ | ミント系 |
| 由来生物 | synthetic |
| 爆発限界 | 1.1%(V) |
| Merck | 14,3850 |
| JECFA Number | 900 |
| BRN | 907659 |
| 誘電率 | 8.6(21℃) |
| 主な用途 | フレーバーそして香料 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 |
| InChIKey | GYCKQBWUSACYIF-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1ccccc1O |
| LogP（分配係数） | 3.07 at 21.9℃ |
| CAS データベース | 118-61-6(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, 2-hydroxy-, ethyl ester(118-61-6) |
| EPAの化学物質情報 | Ethyl salicylate (118-61-6) |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1680 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 2-hydroxy-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 23-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25212Ethyl salicylate: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A moderate skin irritant[RTECS] Causes erythema after topical application as an aerosolfound in blood. [ChemIDplus] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantHarmful by ingestion[Alfa Aesar MSDS] See Methyl salicylate and Phenyl salicylate. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | VO3000000 |
| 毒性 | LD50 orally in Rabbit: 1320 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 税関コード | 29182390 |
| 危険文句（R） | 22-36/38-52/53 |
| 化審法 | (3)-1585 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn,Xi |
| 安全措置（S） | 26-36 |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 10 - Combustible liquids |
用途
説明
Ethyl 2-hydroxdybenzoate is also known as Ethyl salicylate, which a kind of ester formed through the condensation between salicylic acid and ethanol. It can be used as a perfumery, artificial essence flavoring agent and used in cosmetics. It can also be used as analgesics, anti-inflammatory and antipyretic agents.
天然物の起源
Reported found in raspberry, tomato, currants, rum, whiskey, red wine, plum brandy, Cape gooseberry, Feijoa fruit, papaya and scotch.
一般的な説明
Ethyl salicylate was hydrolysed to salicylic acid by the use of an extractive electrospray ionisation (EESI) device.
製法・合成法
調製方法
Ethyl salicylate is found naturally in currants and strawberries . It is manufactured commercially by the esterification of salicylic acid with ethyl alcohol.
製造方法
Ethyl 2-hydroxybenzoate is prepared by esterification of salicylic acid with ethyl alcohol and concentrated H2SO4 at 100°C in the presence of aluminum sulfate; by heating to the boil an alkaline solution of salicylic acid and ethyl p-toluenesulfonate.