4-(4-メトキシフェニル)-2-ブタノン
4-(4-メトキシフェニル)-2-ブタノン · 1-メトキシ-4-(3-オキソブチル)ベンゼン · 4-(p-メトキシフェニル)-2-ブタノン · p-メトキシベンジルアセトン · アニシルアセトン · 4-メトキシフェネチルメチルケトン · 4-(4-メトキシフェニル)ブタン-2-オン · メチル(4-メトキシフェネチル)ケトン
識別子と物理属性
| CAS No. | 104-20-1 |
|---|---|
| 分子式 | C11H14O2 |
| 平均分子量 | 178.23 g/mol |
| 単同位体質量 | 178.09937969 g/mol |
| SMILES | COc1ccc(CCC(C)=O)cc1 |
| InChIKey | PCBSXBYCASFXTM-UHFFFAOYSA-N |
| PubChem CID | 61007 |
| ChEMBL | CHEMBL3184371 |
| ChEBI | CHEBI:169538 |
| EC No. | 203-184-2 |
| DTXSID | DTXSID5047166 |
| 現地名 | 4-(4-メトキシフェニル)-2-ブタノン |
化学・物理的性質
| XLogP | 2.1 |
|---|---|
| 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 | 4 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 157 |
| SpringerMaterials Properties | Viscosity |
| 香料 | Fragrance Ingredient (4-(p-Methoxyphenyl)-2-butanone) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 1.041-1.0501.046 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | very slightlyinsoluble in water, soluble in organic solvents, oilsmiscible at room temperature (in ethanol)クロロホルム（微量）、メタノール（微量）水には混和しません。 |
| 沸点 | 152.00 to 153.00 °C. @ 15.00 mm Hg277 °C150-152 °C (10 mm Hg)152-153 °C/15 mmHg (lit.) |
| 融点 | 9 - 10 °C8 °C (lit.) |
| 屈折率 | 1.515-1.525n20/D 1.519(lit.) |
| Physical Description | Liquidcolourless oily liquid with a sweet, fruity-floral odour |
| 蒸気圧 | 9-2000Pa at 20-115℃ |
| FEMA | 2672 | 4-(P-METHOXYPHENYL)-2-BUTANONE |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 油 |
| 色 | 甘い花の香りがする無色の油性液体 |
| 臭い | 100.00%で。スイートドライラズベリー、ローズチェリー、フルーティー、キャシーアブソリュート |
| においのタイプ | ベリー |
| 由来生物 | synthetic |
| JECFA Number | 818 |
| BRN | 1869592 |
| 化粧品成分の機能 | 香料香料香料 |
| InChI | 1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 |
| InChIKey | PCBSXBYCASFXTM-UHFFFAOYSA-N |
| SMILES | COc1ccc(CCC(C)=O)cc1 |
| LogP（分配係数） | 2 at 23.1℃ |
| CAS データベース | 104-20-1(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Butanone, 4-(4-methoxyphenyl)-(104-20-1) |
| EPAの化学物質情報 | 2-Butanone, 4-(4-methoxyphenyl)- (104-20-1) |
化学的特性
4-(4-Methoxyphenyl)-2-butanone is a clear colourless to pale yellow liquid. B.P. 277℃. Solidifies in the cold, melts again at 10℃. Very slightly soluble in water, soluble in alcohol and oils, poorly soluble in Propylene glycol. Intensely sweet, floral and slightly fruity, Cherry-preserve-like odor of good tenacity. It has considerable resemblance to Heliotropine in its overall performance in a composition. Pleasant, sweet-fruity, Cherry-Raspberry-type flavor at concentrations below 40 ppm. Tends to appear "perfumey" at levels higher than 100 ppm.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 99.7% (1567 of 1572) of all reports.Not ClassifiedAggregated GHS information provided per 1572 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: 2-Butanone, 4-(4-methoxyphenyl)-Regulation (EC) No 1831/2003 (amended)Status: Active Update: 23-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/167462-Butanone, 4-(4-methoxyphenyl)-: 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 - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment |
| 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 | EL9085500 |
| 毒性 | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Russell, 1973) |
| 税関コード | 29145090 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (3)-2677 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 23-24/25 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
香料・香辛料
説明
4-(p-Methoxyphenyl)-2-butanone has an intensely sweet, floral, fruity odor and a cherry-raspberry flavor at low concentrations. May be prepared by condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst.
天然物の起源
Contained (approximately 53% level) in the odorous principle obtained by extraction and hydrolysis from aloe wood (Aquilaria algallocha Roxb.) and in anise.
使用
4-(4-Methoxyphenyl)-2-butanone is used as pharmaceutical intermediate.
製法・合成法
製造方法
By condensing acetone with anisaldehyde to yield anisylidene acetone and subsequent hydrogenation in the presence of Pd catalyst. It can also be prepared from Methyl vinyl ketone by catalytic condensation with Phenol, followed by Methylation.