化工社化工社 化学情報印刷レポート · 研究参考用
サリチル酸2-エチルヘキシル
サリチル酸2-エチルヘキシル · 2-ヒドロキシベンゼンカルボン酸2-エチルヘキシル · 2-ヒドロキシ安息香酸2-エチルヘキシル · サリチル酸2エチルヘキシル · サリチル酸 2-エチルヘキシル · 2-エタン-1-イルヘキサ-1-イル＝2-ヒドロキシベンゾアート · サリチル酸2-エチルヘキシル, 100 µg/mL in AcCN · オクチサレート
識別子と物理属性
| CAS No. | 118-60-5 |
|---|---|
| 分子式 | C15H22O3 |
| 平均分子量 | 250.33 g/mol |
| 単同位体質量 | 250.15689456 g/mol |
| SMILES | CCCCC(CC)COC(=O)c1ccccc1O |
| InChIKey | FMRHJJZUHUTGKE-UHFFFAOYSA-N |
| PubChem CID | 8364 |
| ChEMBL | CHEMBL1329203 |
| ChEBI | CHEBI:88639 |
| EC No. | 204-263-4 |
| DTXSID | DTXSID7040734 |
| 現地名 | サリチル酸2-エチルヘキシル |
化学・物理的性質
| XLogP | 5.7 |
|---|---|
| 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 | 8 |
| 重原子数 | 18 |
| 形式電荷 | 0 |
| 複雑度 | 240 |
| Physical Description | Liquid |
| Kovats Retention Index | 17691816.7180518141807 |
| Collision Cross Section | 151.39 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]154.54 Ų [M+H]+ [CCS Type: TW158.92 Ų [M+Na]+ [CCS Type: TW161.26 Ų [M+K]+ [CCS Type: TW |
| 沸点 | 189-190 °C/21 mmHg (lit.) |
| 密度 | 1.014 g/mL at 25 °C (lit.) |
| 蒸気圧 | 0.018Pa at 20℃ |
| 屈折率 | n20/D 1.502(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Refrigerator |
| 溶解度 | クロロホルム（微量）、酢酸エチル（微量）74.4μg/L at 20℃ |
| 外観・状態 | Liquid |
| pKa（酸解離定数） | 8.13±0.30(Predicted) |
| 色 | 無色の液体。 |
| 臭い | 100.00%で。マイルドオーキッドスイートバルサム |
| においのタイプ | 花柄 |
| 由来生物 | synthetic |
| Merck | 14,6770 |
| BRN | 2730664 |
| 主な用途 | 洗浄剤化粧品環境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 | 光安定剤紫外線吸収剤UVフィルター |
| InChI | 1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 |
| InChIKey | FMRHJJZUHUTGKE-UHFFFAOYSA-N |
| SMILES | CCCCC(CC)COC(=O)c1ccccc1O |
| LogP（分配係数） | 5.94 at 25℃ |
| CAS データベース | 118-60-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Salicylic acid, 2-ethylhexyl ester(118-60-5) |
| EPAの化学物質情報 | 2-Ethylhexyl salicylate (118-60-5) |
化学的特性
liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.8% (14 of 1669) of reports.WarningH315 (84.7%): Causes skin irritation [Warning Skin corrosion/irritation]H410 (14.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1669 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 14 of 1669 reports by companies.There are 8 notifications provided by 1655 of 1669 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 2-hydroxy-, 2-ethylhexyl esterBenzoic acid, 2-hydroxy-, 2-ethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, 2-ethylhexyl 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: 18-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14203Ethyl hexyl salicylate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (84.7%)Aquatic Chronic 1 (14.4%) |
| 毒性の概要 | The Panel concluded that the following ingredients are safe in cosmetics in the present practices of use and concentration described in the safety assessment, when formulated to be non-irritating and non-sensitizing, which may be based on a quantitative risk assessment (QRA)...Ethylhexyl Salicylate...Safe for use in cosmetics, with qualifications |
| 水環境危害等級（WGK） | - |
用途
天然物の起源
Has apparently not been reported to occur in nature.
使用
2-ethylhexyl salicylate is also known as ethylhexyl salicylate and octyl salicylate. It is a uVB absorber.
一般的な説明
2-Ethylhexyl salicylate(EHS) is an organic ultraviolet(UV) absorber that can be used as a photostable ingredient in cosmetic formulations. It shows an absorption spectra in the range of 280-320 nm in the UV region.
製法・合成法
製造方法
From 2-ethylhexanol and salicylic acid by azeotropic-type esterification (Arctander, 1969).