m-アニスアルデヒド
m-アニスアルデヒド · 1-ホルミル-3-メトキシベンゼン · m-メトキシベンズアルデヒド · 3-メトキシベンズアルデヒド · 1-メトキシ-3-ホルミルベンゼン · 3-アニスアルデヒド · 3-メトキシベンゼンカルボアルデヒド · mアニスアルデヒド
識別子と物理属性
| CAS No. | 591-31-1 |
|---|---|
| 分子式 | C8H8O2 |
| 平均分子量 | 136.15 g/mol |
| 単同位体質量 | 136.0524295 g/mol |
| SMILES | COc1cccc(C=O)c1 |
| InChIKey | WMPDAIZRQDCGFH-UHFFFAOYSA-N |
| PubChem CID | 11569 |
| ChEMBL | CHEMBL22585 |
| ChEBI | CHEBI:136805 |
| EC No. | 209-712-8 |
| DTXSID | DTXSID5044447 |
| 現地名 | m-アニスアルデヒド |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 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 | 2 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 112 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | 1.710 |
| 香味料 | EU Flavoring substances |
| 沸点 | 143.00 °C. @ 50.00 mm Hg143 °C50 mm Hg(lit.) |
| Physical Description | Liquid |
| 融点 | 187 °C |
| 密度 | 1.117 g/mL at 20 °C(lit.) |
| 蒸気圧 | 1.3 hPa (73 °C) |
| 屈折率 | n20/D 1.553(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Store below +30°C. |
| 溶解度 | クロロホルム、メタノール（微量）不溶性 |
| 外観・状態 | 液体 |
| 色 | 澄んだ淡い黄色～黄色 |
| 比重 | 1.118 |
| 臭い | 100.00%で。アニス風味 |
| 由来生物 | synthetic |
| BRN | 606013 |
| ヘンリー定数 | 5.1×100 mol/(m3Pa) at 25℃, Ji et al. (2008) |
| InChI | 1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 |
| InChIKey | WMPDAIZRQDCGFH-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cccc(OC)c1 |
| LogP（分配係数） | 1.710 |
| CAS データベース | 591-31-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzaldehyde, 3-methoxy-(591-31-1) |
| EPAの化学物質情報 | Benzaldehyde, 3-methoxy- (591-31-1) |
化学的特性
clear pale yellow to yellow liquid. Soluble in ethanol, diethyl ether, and benzene; insoluble in water.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 6% (5 of 84) of reports.WarningH315 (94%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 84 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzaldehyde, 3-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzaldehyde, 3-methoxy-: 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 not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (94%) |
| F | 9-23 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | BZ2605000 |
| 毒性 | sce-hmn:lyms 1 mmol/L MUREAV 206,17,88 |
| 税関コード | 29124900 |
| 危険文句（R） | 36/37/38-36/38 |
| 化審法 | (3)-2661 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 自然発火温度 | 225 °C |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
トリフェニルメタン系酸性染料の中間体。
使用
3-Methoxybenzaldehyde is used to prepare 3-(3-methoxy-phenyl)-1-phenyl-propenone by reaction with benzldehyde. It is used as an eluent for mono-13C isotopomers of vanillin in normal phase silica gel chromatography. It acts as an inhibitor of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) metabolism.
一般的な説明
m-Anisaldehyde has significant antifungal activity against Candida sp., including the azole-resistant strains.
製法・合成法
製造方法
3-Methoxybenzaldehyde is obtained by the reaction of m-hydroxybenzaldehyde and dimethyl sulfate.
純化方法
Wash it with saturated aqueous NaHCO3, then H2O, dry it with anhydrous MgSO4 and distil it under reduced pressure under N2. Store it under N2 in sealed glass ampoules. [Beilstein 8 IV 241.]