1-オクテン-3-オン
ペンチルビニルケトン · 7-オクテン-6-オン · エテニルペンチルケトン · 1-オクテン-3-オン · ビニルペンチルケトン · アミルビニルケトン · オクテン-3-オン, 97%, STAB. WITH 0.1% BHA · オクト-1-エン-3-オン
識別子と物理属性
| CAS No. | 4312-99-6 |
|---|---|
| 分子式 | C8H14O |
| 平均分子量 | 126.2 g/mol |
| 単同位体質量 | 126.10446507 g/mol |
| SMILES | C=CC(=O)CCCCC |
| InChIKey | KLTVSWGXIAYTHO-UHFFFAOYSA-N |
| PubChem CID | 61346 |
| ChEMBL | CHEMBL3186486 |
| ChEBI | CHEBI:88900 |
| EC No. | 224-327-5 |
| DTXSID | DTXSID5047162 |
| 現地名 | 1-オクテン-3-オン |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 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 | 94.7 |
| 物質分類 | Other Classes -> Aliphatic Ketones, Other |
| 脂質 | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| 香料 | Fragrance Ingredient (1-Octen-3-one) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.813-0.8190.833 g/mL at 25 °C |
| 香味料 | EU Flavoring substances |
| 溶解度 | insoluble in watermiscible in oilsMiscible at room temperature (in ethanol)クロロホルム（適量）、酢酸エチル（微量）、メタノール（微量） |
| 沸点 | 59.00 to 60.00 °C. @ 16.00 mm Hg37-38 °C (1.9-2.3 mm Hg)174-182 °C |
| 屈折率 | 1.428-1.439n20/D 1.4359 |
| Physical Description | Colorless liquid[Alfa Aesar MSDS]Colourless liquidmushroom odour |
| FEMA | 3515 | 1-OCTEN-3-ONE |
| 引火点 | 145 °F |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 油 |
| 色 | 無色 |
| 臭い | ジプロピレングリコール中1.00%。ハーブキノコ 土っぽい かび臭い 汚い |
| においのタイプ | 土っぽい |
| 由来生物 | synthetic |
| JECFA Number | 1148 |
| BRN | 1700905 |
| 安定性 | 光に敏感 |
| InChI | 1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3 |
| InChIKey | KLTVSWGXIAYTHO-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)C=C |
| LogP（分配係数） | 2.17 |
| CAS データベース | 4312-99-6(CAS DataBase Reference) |
| NISTの化学物質情報 | 1-Octen-3-one(4312-99-6) |
| EPAの化学物質情報 | 1-Octen-3-one (4312-99-6) |
化学的特性
1-Octen-3-one has a mushroom odor.
安全性と法規制
| GHS 分類 | WarningH302 (97.2%): 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 1594 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: 1-Octen-3-oneRegulation (EC) No 1831/2003 (amended)1-Octen-3-one: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Safe when used as a flavoring agent in food[JECFA] May polymerizeA skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (97.2%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 2810 6.1/PG 3 |
| 税関コード | 29142990 |
| 危険文句（R） | 22-36/37/38-52/53-36/38 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xn |
| 安全措置（S） | 26-36-61 |
| 危険等級 | 3 |
| 包装等級 | III |
| 貯蔵分類 | 10 - Combustible liquids |
用途
天然物の起源
Reported found in cooked artichoke, cider, fish, matsutake, milk, peas, soya bean, mushrooms, potatoes, orange juice, tomato and passion fruit.
使用
1-Octen-3-one is a volatile unsaturated ketone that has a strong mushroom-like odour. 1-Octen-3-one is also a flavour component of the Agaricus bisporus mushroom and is used in a variety of food products.
一般的な説明
1-Octen-3-one is also known as "mushroom alcohol". It is a C8 aliphatic volatile compound, a component of essential oils of various plants including Origanum vulgare, L. lopez-palacii, Phyllanthus emblica and Scutellaria barbata. 1-Octen-3-one is a vital food additive with a characteristic mushroom odor. Various studies also demonstrate the antimicrobial activity of this natural product.