セバシン酸 ジエチル
セバシン酸 ジエチル · セバシン酸ジエチル · デカン二酸ジエチル · ジエチル＝デカンジオアート · ETHYL SEBACATE · FEMA 2376 · NSC 8911 · bisoflexdes
識別子と物理属性
| CAS No. | 110-40-7 |
|---|---|
| 分子式 | C14H26O4 |
| 平均分子量 | 258.35 g/mol |
| 単同位体質量 | 258.18310931 g/mol |
| SMILES | CCOC(=O)CCCCCCCCC(=O)OCC |
| InChIKey | ONKUXPIBXRRIDU-UHFFFAOYSA-N |
| PubChem CID | 8049 |
| ChEMBL | CHEMBL1884461 |
| ChEBI | CHEBI:172099 |
| EC No. | 203-764-5 |
| DTXSID | DTXSID0021915 |
| 現地名 | セバシン酸 ジエチル |
化学・物理的性質
| XLogP | 3.5 |
|---|---|
| 極性表面積 | 52.6 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 13 |
| 重原子数 | 18 |
| 形式電荷 | 0 |
| 複雑度 | 202 |
| 物質分類 | Other Classes -> Esters, Other |
| 化粧品 | Cosmetic ingredients (Diethyl Sebacate) -> CIR (Cosmetic Ingredient Review)Emollient |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Diethyl sebacate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.960-0.9650.963 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | 0.08 mg/mL at 20 °Cmiscible in alcohol, ether, other organic solvents, most fixed oilsinsoluble in water(in ethanol)<0.1g/lわずかに溶ける |
| 沸点 | 302.00 to 305.00 °C. @ 760.00 mm Hg302 °C312 °C (lit.) |
| 融点 | 5 °C1-2 °C (lit.) |
| 屈折率 | 1.434-1.440n20/D 1.436(lit.) |
| Physical Description | Colorless to yellowish liquid[Merck Index] Clear colorless liquid[Sigma-Aldrich MSDS]colourless to yellow liquid with faint but pleasant winey-fruity odour resembling that of quince and melon |
| 蒸気圧 | 0.018Pa at 25℃ |
| FEMA | 2376 | DIETHYL SEBACATE |
| 引火点 | >230 °F |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | liquid |
| 色 | colorless to pale yellow |
| 臭い | まろやかなメロンフルーティーマルメロワイン |
| においのタイプ | フルーティーな |
| 由来生物 | synthetic |
| Merck | 14,8415 |
| JECFA Number | 624 |
| BRN | 1790779 |
| ヘンリー定数 | 2.7×100 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008) |
| 誘電率 | 5.0(30℃) |
| 化粧品成分の機能 | 溶媒香料スキンコンディショニング可塑剤皮膚コンディショニング剤 - 保湿剤 |
| InChI | 1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3 |
| InChIKey | ONKUXPIBXRRIDU-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCCCCCCCC(=O)OCC |
| LogP（分配係数） | 4.64 at 20℃ |
| CAS データベース | 110-40-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Decanedioic acid, diethyl ester(110-40-7) |
| EPAの化学物質情報 | Decanedioic acid, diethyl ester (110-40-7) |
化学的特性
Diethyl sebacate is a clear colourless liquid or oily liquid. Solidifies in the cold, melts at 1.5° C. B.P. 306° C. (decomposition of the ester). Sp.Gr. 0.97. 0.15% soluble in water, soluble in alcohol and oils. Faint, but pleasant, winey-fruity odor, resembling that of Quince and Melon.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 2.6% (38 of 1462) of reports.H411 (94.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1462 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Decanedioic acid, diethyl esterREACH registered substance: Diethyl sebacate (EC: 203-764-5)Decanedioic acid, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| 有害性の概要 | A mild skin irritantCauses somnolence in oral lethal-dose studies of rats[RTECS] Causes contact dermatitis. [ChemIDplus] Safe when used as a flavoring agent in food[JECFA] A skin irritant[Sigma-Aldrich MSDS] |
| EPA Safer Chemical | Chemical: Diethyl sebacate |
| Hazard Classes and Categories | Aquatic Chronic 2 (94.8%) |
| 有害作用 | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| 毒性の概要 | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | VS1180000 |
| 毒性 | LD50 orally in Rabbit: 14470 mg/kg |
| 税関コード | 29171390 |
| 危険文句（R） | 38 |
| 化審法 | (2)-879 |
用途
使用
Diethyl Sebacate is a flavoring agent that is a liquid, colorless to pale yellow in appearance with a slight odor. it is insoluble in water and miscible in alcohol, ether, and other organic solvents. it is obtained by chemical synthesis. it is also termed ethyl sebacate.
一般的な説明
Diethyl sebacate is a volatile organic compoind used as a flavoring agent. It is reported to be found in longan honey porduced by Apis cerana.
製法・合成法
製造方法
Diethyl sebacate is obtained by heating sebacic acid and ethanol in the presence of concentrated H2SO4 or other acid catalysts.