n-オクタン酸 エチル
n-オクタン酸 エチル · オクタン酸エチル · カプリル酸エチル · n-オクタン酸エチル · n-カプリル酸エチル · エチルカプリラート · エチルオクタノエト · エチルオクタノエ-ト
識別子と物理属性
| CAS No. | 106-32-1 |
|---|---|
| 分子式 | C10H20O2 |
| 平均分子量 | 172.26 g/mol |
| 単同位体質量 | 172.14632988 g/mol |
| SMILES | CCCCCCCC(=O)OCC |
| InChIKey | YYZUSRORWSJGET-UHFFFAOYSA-N |
| PubChem CID | 7799 |
| ChEMBL | CHEMBL4633100 |
| ChEBI | CHEBI:87426 |
| EC No. | 203-385-5 |
| DTXSID | DTXSID8051542 |
| 現地名 | n-オクタン酸 エチル |
化学・物理的性質
| XLogP | 3.5 |
|---|---|
| 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 | 8 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 110 |
| 密度 | 0.865-0.8680.867 g/mL at 20 °C (lit.) |
| 溶解度 | 0.0701 mg/mL at 25 °CSoluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water and glycerol1ml in 4ml 70% ethanol (in ethanol)エタノール：可溶1ml/4ml、無色透明（70％エタノール）不溶性 |
| 沸点 | 206.00 to 208.00 °C. @ 760.00 mm Hg209 °C206-208 °C (lit.) |
| 融点 | -43.1 °C-48--47 °C (lit.) |
| 屈折率 | 1.417-1.419n20/D 1.417(lit.) |
| Physical Description | LiquidColourless liquid with a wine, brandy, fruity floral odour |
| Kovats Retention Index | 117511731181117911831178118011901184118211891193.8119711981195120612021213119612001192119414401438143914331446143514341448143614441454143014261431 |
| Collision Cross Section | 149.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID8051542] |
| 蒸気圧 | 0.02 mm Hg ( 25 °C) |
| FEMA | 2449 | ETHYL OCTANOATE |
| 引火点 | 167 °F |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 液体 |
| 色 | 無色透明 |
| 臭い | 100.00%で。フルーティーなワイン ワックスのような甘いアプリコット バナナ ブランデー 洋ナシ |
| においのタイプ | ワックスっぽい |
| 由来生物 | synthetic |
| 爆発限界 | 0.7%(V) |
| Merck | 14,3778 |
| JECFA Number | 33 |
| BRN | 1754470 |
| ヘンリー定数 | 1.7×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 |
| InChIKey | YYZUSRORWSJGET-UHFFFAOYSA-N |
| SMILES | CCCCCCCC(=O)OCC |
| LogP（分配係数） | 4.47 at 22.7℃ |
| CAS データベース | 106-32-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Octanoic acid, ethyl ester(106-32-1) |
| EPAの化学物質情報 | Ethyl octanoate (106-32-1) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 91.9% (1639 of 1784) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1639 of 1784 companies (only 8.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1784 reports by companies from 3 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1639 of 1784 reports by companies.There are 2 notifications provided by 145 of 1784 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: Octanoic acid, ethyl esterStatus: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963Ethyl caprylate: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Octanoic acid, ethyl ester: Human health tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Not Classified |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | RH0680000 |
| 毒性 | LD50 orally in rats: 25,960 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964) |
| 税関コード | 29159080 |
| 危険文句（R） | 38 |
| 化審法 | (2)-782 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
用途
用途
有機合成原料、香料原料。
説明
Ethyl caprylate (also known as ethyl octanoate) is a fatty acid ester formed from caprylic acid and ethanol. It is a natural fruit flavoring agent. It is usually included in the alcohol beverage. Among the main flavoring components of None-flavor liquor, the absolute content of ethyl caprylate is not high but its flavoring contributions is higher than ethyl acetate, ethyl lactate, and ethyl butyrate, only lower than ethyl caproate. Only small amount of ethyl caprylate could produce obvious fruit aroma in Nong-flavor liquor. However, excessive content of ethyl caprylate would inhibit the performance of other flavoring components.
天然物の起源
Reported found in apple, apricot, orange juice, grapefruit juice, guava, pineapple, cheddar cheese, other cheeses, butter, beer, cognac, rum, whiskey, cider, grape wines, cocoa, coconut meat, passion fruit, mango, pawpaw and mastic gum leaf oil.
一般的な説明
Ethyl octanoate is a powerful odourant found in mead (a traditional drink that contains alcohol).
製法・合成法
製造方法
Usually prepared by esterification of caprylic acid with ethyl alcohol and sulfuric acid as catalyst; also by alcoholysis of coconut oil in the presence of HCl.