3-オクタノン
3-オクタノン · オクタン-3-オン · エチルアミルケトン · アミルエチルケトン · エチルペンチルケトン · オクタン‐3‐オン · N-アミルエチルケトン · 3-オクタノン, 98%
識別子と物理属性
| CAS No. | 106-68-3 |
|---|---|
| 分子式 | C8H16O |
| 平均分子量 | 128.21 g/mol |
| 単同位体質量 | 128.12011513 g/mol |
| SMILES | CCCCCC(=O)CC |
| InChIKey | RHLVCLIPMVJYKS-UHFFFAOYSA-N |
| PubChem CID | 246728 |
| ChEMBL | CHEMBL2269087 |
| ChEBI | CHEBI:80946 |
| EC No. | 203-423-0 |
| DTXSID | DTXSID3041954 |
| 現地名 | 3-オクタノン |
化学・物理的性質
| XLogP | 2.3 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 5 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 76 |
| 融点 | -23 °C |
| 沸点 | 167-168 °C (lit.) |
| 密度 | 0.822 g/mL at 25 °C (lit.) |
| 蒸気圧 | 2.67hPa at 20℃ |
| FEMA | 2803 | 3-OCTANONE |
| 屈折率 | n20/D 1.415(lit.) |
| 引火点 | 115 °F |
| 貯蔵条件 | Flammables area |
| 溶解度 | 2.60g/リットル0.7g/L |
| 外観・状態 | liquid |
| 色 | Colorless to Light yellow |
| 臭い | フルーティーな香り |
| においのタイプ | ハーブ |
| 由来生物 | synthetic |
| Merck | 14,6753 |
| JECFA Number | 290 |
| BRN | 1700021 |
| ヘンリー定数 | 4.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 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/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 |
| InChIKey | RHLVCLIPMVJYKS-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)CC |
| LogP（分配係数） | 2.9 at 32℃ and pH7 |
| CAS データベース | 106-68-3(CAS DataBase Reference) |
| NISTの化学物質情報 | 3-Octanone(106-68-3) |
| EPAの化学物質情報 | Ethyl amyl ketone (106-68-3) |
化学的特性
3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender.
安全性と法規制
| 水環境危害等級（WGK） | 1 |
|---|---|
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | RH1485000 |
| 輸送番号（UN） | UN 2271 |
| 毒性 | skn-rbt 500 mg/24H MOD FCTXAV 12,715,74 |
| 税関コード | 29141900 |
| 危険文句（R） | 10-36/37/38-36 |
| 化審法 | (2)-544 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36-39-16 |
| 危険等級 | 3Flam. Liq. 3Skin Irrit. 2 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
| 有害物質データ | 106-68-3(Hazardous Substances Data) |
用途
用途
ラベンダー香水の成分、キノコとチーズの香味料
説明
3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender. It can be prepared by passing a mixture of vapors of caproic acid and acetic acid over ThO2 at 400°C, or by oxidation of d-ethyl n-amyl carbinol with chromates; another synthetic route is reported.
天然物の起源
Reported identified in the low-boiling fraction of the essential oil of lavender; also reported found in the essential oils of Lavandula vera (10%) and French lavender. Reported found in banana, bilberry, currants, guava, melon, blueberry, blackberry, strawberry jam, peas, fried potato, ginger, Mentha oils, thyme, cheeses, butter, fish, cooked meats, cognac, coffee, tea, roasted peanuts, pecan, soybean, olive, plum, beans, mushroom, wild marjoram, trassi, rice bran, litchi, calamus, buckwheat, rosemary, lemon balm, clary sage, rosemary, truffle, nectarine, anise hyssop and maté.
使用
3-Octanone can be produced by oxidation of 3-octanol or by heating propionic acid and caproic acid over thorium oxide. 3-Octanone is used as an ingredient in soaps, perfumes, lotions, and creams. It is also used as a flavoring agent in foods. U.S. production and importation of 3-octanone was estimated to be relatively low (,25,000 lb at a single site) in 2005 as data for 3-octanone were not included in the 2006 U.S. EPA Inventory Update Reporting database.
一般的な説明
A clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Flash point of 138°F. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins.
製法・合成法
製造方法
By heating propionic and caproic acids over thorium oxide or by oxidation of ethyl amyl carbinol (3-octanol) (Arctander, 1969).